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Taurocholic acid from NIST14", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.300000", "EXACTMASS": "515.293", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579137", "EXTRACTSCAN": "116", "SCANS": "116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-4937500000-a79cdc4e8c33c88657ef"}, "peaks": [[50.233452, 866.598816], [58.450878, 1014.094421], [61.290764, 897.353149], [62.221249, 1070.860718], [63.283401, 914.638855], [66.746758, 1080.069946], [68.970253, 1027.328491], [76.62854, 1035.376831], [126.021835, 10223.654297], [194.197403, 1211.236206], [194.455261, 1093.232422], [196.436432, 1264.966309], [199.149307, 1421.39856], [209.134216, 2568.638184], [227.14563, 2553.420654], [308.651733, 1280.412598], [319.244873, 2394.632568], [337.257965, 7372.117188], [338.258942, 2168.37793], [462.275055, 6416.124512], [463.273346, 1542.193237], [498.363129, 1265.136475], [520.736938, 1244.850708]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0051; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00005435574, taurohyocholic acid)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.300000", "EXACTMASS": "515.293", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579138", "EXTRACTSCAN": "117", "SCANS": "117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-3948200000-cb315f6e06f9436fd746"}, "peaks": [[52.536564, 1910.150146], [54.705135, 2367.975098], [57.182545, 1973.885864], [81.659584, 2088.166748], [82.509506, 2438.827637], [85.065857, 2044.389404], [85.135742, 2155.967041], [95.631111, 2665.610352], [123.857468, 2431.015137], [126.022362, 36390.957031], [161.13269, 3532.221436], [199.148376, 2562.033691], [208.064148, 3373.398926], [209.132248, 3963.512207], [213.164429, 2386.35791], [215.315735, 2649.141846], [227.143326, 4998.635254], [227.180588, 2873.857666], [315.078094, 3629.049072], [319.241791, 11923.412109], [337.253662, 24420.253906], [462.268799, 14885.890625]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0048; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00005435574, taurohyocholic acid)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.300000", "EXACTMASS": "515.293", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579139", "EXTRACTSCAN": "118", "SCANS": "118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0901100000-8acda637467436978170"}, "peaks": [[65.856201, 2728.941895], [88.847626, 2405.130371], [93.070938, 3458.5], [101.367767, 2898.283936], [104.64917, 2436.6521], [121.10183, 2890.748779], [122.96701, 2778.649902], [126.022369, 110757.53125], [133.101501, 3689.03125], [135.117371, 2631.09375], [147.117599, 6587.314941], [159.117722, 10571.316406], [159.913376, 3095.789062], [161.13298, 7968.162598], [173.133392, 4273.395508], [175.148895, 3856.751709], [185.133484, 3908.778564], [187.14946, 2976.42749], [199.149826, 3657.358887], [208.065506, 3713.852295], [209.134125, 6349.566406], [213.164429, 3102.699707], [319.243744, 8095.763672], [337.252777, 15689.367188], [355.263458, 14433.831055], [462.269989, 11847.856445], [480.28009, 9064.134766]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Spectral Match to Taurocholic acid from NIST14", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.300000", "EXACTMASS": "515.293", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579140", "EXTRACTSCAN": "119", "SCANS": "119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-2946600000-b66f1d5cb1f52c7aabad"}, "peaks": [[72.084991, 951.179077], [75.484825, 958.287842], [79.898155, 989.23468], [93.070297, 1424.871704], [96.597809, 1239.667725], [100.746895, 1286.421509], [106.019501, 1343.101074], [110.276619, 1032.486328], [126.021858, 9685.181641], [131.360107, 1142.528076], [133.101868, 1436.226685], [159.118439, 1263.133179], [181.34523, 1087.090332], [199.150528, 1551.992676], [208.065704, 1512.346313], [209.135666, 4605.9375], [227.146027, 2228.490479], [296.869171, 1139.445435], [319.244019, 2424.578613], [337.25766, 7250.724121], [338.255981, 1409.974121], [341.495361, 1434.513062], [366.621674, 1201.884399], [462.276031, 7377.286621], [463.213318, 1461.584839], [463.276611, 4620.352539]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.301000", "EXACTMASS": "515.293", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579141", "EXTRACTSCAN": "120", "SCANS": "120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3926200000-c20538dd086e60e569c4"}, "peaks": [[54.484947, 1875.894409], [58.094513, 2281.744873], [59.95137, 2334.276367], [68.724144, 1964.652466], [72.229973, 1963.901489], [81.07045, 2684.249756], [95.085899, 2682.487305], [102.012993, 2152.98999], [125.096481, 2653.009521], [126.022331, 31724.419922], [159.118286, 2789.141357], [162.094315, 2413.611084], [199.149109, 2263.909668], [208.063538, 4408.150391], [209.132614, 2838.077393], [227.144302, 4016.424561], [319.242462, 11943.598633], [337.253479, 17785.101562], [355.263214, 3625.567871], [462.266846, 14265.473633]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0043; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00005435561, taurocholic acid)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.301000", "EXACTMASS": "515.293", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579142", "EXTRACTSCAN": "121", "SCANS": "121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-2924400000-50c77e86ae4950e0304a"}, "peaks": [[55.380943, 917.733276], [72.49353, 1014.047913], [75.361603, 1036.116577], [81.070221, 1313.005005], [112.646027, 1247.800659], [126.022079, 11692.658203], [143.682007, 1177.176392], [176.927628, 1199.970337], [197.081848, 1459.942749], [199.150665, 1441.631348], [209.134628, 2340.066895], [218.202438, 1053.678345], [227.144501, 2122.08374], [319.243591, 1611.730957], [337.257721, 7488.563477], [462.275787, 7088.123047], [463.274994, 2335.129395]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Spectral Match to Taurocholic acid from NIST14", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.301000", "EXACTMASS": "515.293", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579143", "EXTRACTSCAN": "122", "SCANS": "122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-3947600000-572d3b0cc4e5660ad85d"}, "peaks": [[51.283051, 1048.37207], [53.000805, 1025.313965], [61.710945, 1008.321289], [62.551121, 818.597351], [76.3862, 1107.213501], [78.83931, 999.9245], [82.186943, 1059.228882], [88.467346, 971.374268], [99.823257, 961.101013], [106.086197, 1034.893311], [126.021912, 12470.837891], [135.118271, 1305.191528], [147.118454, 1109.05603], [159.117355, 3654.3396], [171.38147, 1070.038452], [199.151016, 1501.802612], [209.134293, 3575.545166], [210.139038, 1105.746826], [227.145859, 5254.165527], [319.246216, 4582.216309], [320.246368, 1638.472046], [337.251862, 10092.948242], [338.260468, 1845.091797], [350.849304, 1195.562134], [462.265839, 13164.373047], [463.27417, 3106.907715]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0043; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00005435561, taurocholic acid)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.301000", "EXACTMASS": "515.293", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579144", "EXTRACTSCAN": "123", "SCANS": "123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-0967800000-1b97344026c8c6d8212b"}, "peaks": [[76.888214, 2952.227539], [81.070557, 2736.431885], [86.06089, 3246.667725], [105.07058, 3335.894531], [107.086319, 3715.703125], [109.101997, 3014.875977], [121.102615, 2624.314697], [126.022324, 35264.710938], [126.029617, 2759.193848], [133.101486, 3575.08374], [135.117188, 3100.543213], [157.101532, 4051.625], [159.117447, 8608.696289], [172.957413, 3797.140137], [174.955063, 3932.877686], [176.316528, 3765.365967], [176.954803, 5217.185547], [183.118286, 3936.823242], [185.133514, 2806.415283], [197.131622, 3404.575439], [199.148712, 8486.921875], [208.06488, 11013.37207], [208.195847, 3128.178711], [209.132538, 18422.474609], [211.149048, 4375.196777], [213.164108, 6069.496094], [223.148438, 3130.422607], [225.165161, 3921.946045], [227.143036, 16161.385742], [227.180405, 8182.904785], [295.241028, 3725.546143], [307.52005, 3910.189941], [307.549011, 6812.709961], [307.576996, 4792.22168], [319.241882, 20883.402344], [337.252319, 56570.0], [462.268036, 90649.976562], [480.278687, 5774.322266]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.006; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 11C, -3H, 3N, -4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.301000", "EXACTMASS": "515.294", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579145", "EXTRACTSCAN": "124", "SCANS": "124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gj-3423900000-467e97613288d1f97668"}, "peaks": [[61.923847, 1978.448364], [69.452896, 2654.675781], [73.131363, 1931.622681], [75.757057, 2271.096191], [126.022682, 8555.644531], [145.101776, 2499.648193], [199.148911, 2685.365967], [209.133362, 3549.336914], [263.181091, 2625.929688], [309.734833, 2290.628906], [314.923981, 1935.307495], [319.243256, 2592.903564], [337.255432, 4192.839355], [462.268127, 8753.428711], [480.279755, 7974.007812], [498.289185, 8301.96582]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.006; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 11C, -3H, 3N, -4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.301000", "EXACTMASS": "515.294", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579146", "EXTRACTSCAN": "125", "SCANS": "125", 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{"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] 2-((4R)-4-((3R,5R,7R,8R,9S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.300000", "EXACTMASS": "515.293", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579154", "EXTRACTSCAN": "133", "SCANS": "133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0394700000-38d43812ffe09ca0b883"}, "peaks": [[126.021713, 150.0], [161.132248, 93.0], [175.110458, 86.0], [199.150665, 115.0], [208.066345, 157.0], [209.135986, 174.0], [211.145142, 129.0], [213.164261, 80.0], [214.166275, 100.0], [227.140457, 151.0], [227.174805, 82.0], 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1822.770508], [516.295105, 1521.588013], [517.320068, 6163.495605], [518.30719, 9055.259766]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.300000", "EXACTMASS": "515.293", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579171", "EXTRACTSCAN": "150", "SCANS": "150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-2797400000-5ab427deae05bd865eed"}, "peaks": [[51.363159, 3330.572998], [55.822533, 2315.867432], [61.29113, 2422.297852], [81.070053, 4594.199219], [85.06498, 5007.774414], [95.08567, 2798.405273], [121.101166, 5463.708008], [126.022079, 33770.050781], [143.086563, 2858.055664], [159.116516, 7484.543945], [171.116714, 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[208.064194, 10750.589844], [209.132462, 4994.416992], [213.164139, 4871.107422], [223.147263, 7515.188477], [227.179749, 5184.42041], [239.180817, 3545.029541], [241.15657, 3358.931152], [255.174728, 3671.936768], [319.242004, 12815.326172], [337.253174, 34599.574219], [355.26413, 13389.136719], [373.275238, 3337.571045], [462.267578, 43807.085938], [480.276642, 26699.480469]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Bile_Acid", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.300000", "EXACTMASS": "515.293", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579173", "EXTRACTSCAN": "152", "SCANS": "152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-5966700000-49f6ed6cebae2f709601"}, "peaks": 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[417.336365, 277949.84375], [418.339874, 29374.537109], [433.330536, 12267.105469], [434.338684, 6915.220703], [435.235077, 26782.128906], [435.287872, 22022.78125], [435.338654, 34969.960938], [447.345917, 35941.140625], [448.348267, 12847.541016], [455.274536, 4748.19873], [457.329865, 46992.265625], [458.331512, 6557.749023], [477.404419, 42939.804688], [478.411285, 7113.862305]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 443.2497; sirius atomic difference: 22C, 38H, 1N, 6O, 1P; buddy atomic difference: 26C, 37H, 1N, 3O, 1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "852.545000", "EXACTMASS": "851.537", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579340", "EXTRACTSCAN": "319", "SCANS": "319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i9-0669500000-0d0720deeaea62bd2e0a"}, "peaks": [[53.544971, 1353.785767], [55.248428, 1345.036865], [55.498383, 1638.220215], [69.152924, 1449.234497], [94.115891, 1639.034668], [95.085808, 2298.335938], [107.085632, 3314.92041], [113.308418, 1433.100464], [119.085754, 2422.586182], [126.022049, 41262.75], [131.085754, 1810.549438], [131.939911, 1565.275146], [143.377396, 2106.394043], [145.101013, 2298.719238], [147.116623, 1935.556152], [157.101242, 1863.741821], [159.116913, 3983.508301], [183.116806, 2368.985596], [185.132736, 2770.588135], [199.148026, 13876.030273], [208.063858, 15479.160156], [209.132751, 17448.503906], [211.1492, 1898.050537], [213.164139, 9610.581055], [223.148361, 3875.029297], [225.162613, 2020.113525], [227.143585, 21061.699219], [227.179489, 3546.5896], [255.175064, 1760.992188], [309.257843, 2458.922119], [319.242493, 21529.576172], [337.25296, 55921.363281], [338.257446, 2043.751709], [355.263824, 24677.728516], [356.270447, 2076.914307], [373.295197, 1976.010132], [462.267914, 56612.300781], [463.272095, 6662.728027], [501.861267, 2193.025146], [698.854858, 2347.144043]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 461.2604; sirius atomic difference: 22C, 35H, 7N, 2O, 1S; buddy atomic difference: 26C, 39H, 1N, 4O, 1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "870.555000", "EXACTMASS": "869.548", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579341", "EXTRACTSCAN": "320", "SCANS": "320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i9-1869600000-4f12da7ca0fdf2ffb011"}, "peaks": [[57.338238, 1750.001343], [59.587498, 1581.598633], [65.963074, 1594.10791], [102.56131, 1635.182495], [104.998161, 1839.204712], [126.022308, 11937.295898], [136.003845, 1621.940186], [159.116776, 3395.659912], [172.99794, 1679.818604], [173.205368, 1572.08374], [178.479523, 1612.292725], [187.194305, 1783.513062], [196.360168, 2059.755859], [199.147903, 2468.980713], [208.063583, 3475.707764], [209.132355, 6998.48877], [213.163956, 2475.956055], [227.142578, 3602.493408], [227.26088, 1759.498047], [237.721649, 1907.12439], [265.445801, 2082.665771], [265.474274, 1830.586182], [319.24231, 8541.758789], [337.251465, 15454.887695], [355.262207, 10798.508789], [462.268433, 24781.158203], [480.27536, 1953.42627], [676.546204, 1968.878296], [719.149841, 1963.682251]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 477.254; sirius atomic difference: 17C, 35H, 9N, 5O, 1S; buddy atomic difference: 29C, 35H, 1N, 5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "886.550000", "EXACTMASS": "885.543", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579342", "EXTRACTSCAN": "321", "SCANS": "321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2922000000-2e8cf9350e1dab7830ce"}, "peaks": [[51.338161, 1624.738647], [53.971703, 1409.351318], [54.259529, 1620.957886], [56.049976, 2257.568115], [57.270767, 2075.746582], [59.132687, 1319.819214], [62.875145, 1698.207031], [67.054626, 2474.547363], [70.065552, 20148.712891], [71.775497, 1440.623779], [72.081207, 10881.775391], [74.060318, 2129.602295], [75.092056, 1566.921143], [81.070221, 9074.802734], [84.044899, 3750.946045], [84.080948, 3991.841309], [85.065224, 13061.296875], [86.096687, 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"Positive", "PEPMASS": "913.652000", "EXACTMASS": "912.645", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579343", "EXTRACTSCAN": "322", "SCANS": "322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0911600030-78f11faaea2069130100"}, "peaks": [[81.070435, 4424.912598], [90.9767, 5790.827148], [91.211594, 4016.061768], [93.069878, 4988.222656], [95.736267, 3773.224609], [97.076187, 8731.722656], [100.34668, 3650.626953], [100.504425, 4486.742676], [115.0868, 237193.0], [116.070801, 50362.074219], [119.085899, 10371.088867], [121.101372, 8913.598633], [133.096832, 27643.123047], [143.08609, 4938.83252], [145.101486, 4550.335449], [147.11705, 7618.59082], [153.387024, 4443.731445], [157.101044, 5750.67627], [159.116974, 15505.448242], [161.132584, 17997.955078], 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{"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.006; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 5C, 1H, 1N, 2O; spectral library match to CCMSLIB00003135768, Spectral Match to Taurocholic acid from NIST14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.299000", "EXACTMASS": "515.292", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579344", "EXTRACTSCAN": "323", "SCANS": "323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-047r-9601200000-f85c928f4bfc1ab9c8db"}, "peaks": [[55.055004, 8002.870605], [55.057545, 1383.25293], [56.050323, 1539.953247], [57.070576, 6320.984863], [57.935684, 1681.524292], [67.054825, 12758.020508], [69.070427, 6596.588379], [69.497444, 3687.896729], [69.501503, 14825.759766], [70.065773, 20820.943359], [71.086182, 6869.151367], [72.081467, 8129.617676], [72.089348, 1619.657104], [79.054955, 5525.163574], [81.034126, 5859.170898], [81.07032, 14149.750977], [83.085655, 2856.645752], [84.044838, 3235.268799], [84.081062, 14780.922852], [85.101784, 1452.702026], [86.096794, 16673.759766], [91.054794, 6069.251465], [93.070343, 3118.583984], [95.085602, 12440.913086], [96.866096, 1304.577637], [97.101593, 2901.014648], [97.208412, 1356.494873], [98.98455, 2677.811523], [101.35083, 1431.956177], [102.055656, 1666.269653], [104.107353, 3214.204834], [105.07029, 7848.127441], [107.085892, 5732.9375], [109.101395, 3467.944336], [110.071648, 7359.456055], [113.00013, 6114.053223], [119.085724, 5199.394531], [120.081062, 1424.642822], [126.021835, 27959.744141], [129.102142, 8899.105469], [131.085541, 1580.181641], [133.101547, 1949.30542], [135.852249, 1262.560425], [136.0616, 3028.937012], 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to CCMSLIB00005738625, Massbank:RP007403 Glycohyocholic acid|AM022340|2-[4-(3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "466.316000", "EXACTMASS": "465.309", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579360", "EXTRACTSCAN": "339", "SCANS": "339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-2981200000-95ac7844fa437cbd6299"}, "peaks": [[55.054771, 21203.046875], [55.205845, 1708.093994], [57.034145, 3367.826172], [57.07053, 1910.242676], [64.923256, 1524.044678], [67.054611, 24865.507812], [69.033951, 7972.005371], [69.070236, 15983.582031], [71.013046, 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Candidate Trihydroxylated bile acid (delta mass 74.0498; sirius atomic difference: 2C, 6H, 2N, 1O; buddy atomic difference: 3C, 2H, 6N, -3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "483.343000", "EXACTMASS": "482.336", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579365", "EXTRACTSCAN": "344", "SCANS": "344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-2923400000-1aef94b9d95d557e9e21"}, "peaks": [[50.834026, 1084.794067], [65.594971, 1098.445435], [67.054543, 1620.641235], [68.077255, 1112.63855], [76.039536, 28615.505859], [79.054558, 1674.987671], [81.070084, 10819.72168], [83.085922, 1676.028564], [84.471008, 1228.278442], [85.064903, 6712.118164], [86.097031, 1321.792725], [91.930283, 1664.23999], 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16009.969727]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Bile_Acid", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.297000", "EXACTMASS": "515.29", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579580", "EXTRACTSCAN": "559", "SCANS": "559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-2957110000-1053798e4ff83dd4b51a"}, "peaks": [[55.054726, 1463.249634], [56.049934, 1446.335327], [56.551189, 1178.498047], [65.440048, 1306.242798], [67.054649, 2942.939209], [70.065399, 3485.950684], [72.486458, 1227.368896], [74.899429, 1409.786377], [79.054375, 1978.874023], [81.033455, 1480.707153], [81.069756, 3076.455078], [84.080879, 1926.583008], [85.028046, 2139.64209], [86.096596, 2238.347412], 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2590.877197], [229.15889, 1559.298828], [231.655426, 1425.188354], [241.194595, 1669.650757], [256.112701, 2808.966064], [283.122833, 46009.046875], [301.133331, 11413.37207], [319.242126, 8108.850586], [329.128052, 68994.109375], [330.132172, 2383.644531], [337.252686, 16987.746094], [462.266388, 17633.710938], [470.298767, 5037.825684], [480.271881, 1555.533813], [516.307739, 24058.222656]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0026; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00006581898, taurocholic acid)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.297000", "EXACTMASS": "515.29", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579581", "EXTRACTSCAN": "560", "SCANS": "560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-6955400000-940a29729edd731deb88"}, "peaks": [[58.409264, 1030.146362], [64.031357, 1077.570679], [69.248795, 1015.954773], [70.393814, 1100.336792], [73.228828, 1063.44104], [81.974213, 1256.983398], [85.777679, 1279.674316], [96.324516, 1239.204468], [105.069946, 1434.872437], [126.022026, 7564.968262], [159.116516, 1452.939697], [186.381073, 1383.015259], [199.147964, 1307.995728], [209.133194, 2348.910889], [213.166718, 1528.827759], [223.149658, 1542.482544], [227.143768, 2342.250244], [319.242035, 1798.696899], [321.243011, 1368.898315], [337.252808, 5109.918945], [423.710541, 1457.384766], [462.26825, 2884.365234], [463.272461, 2149.533203]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0055; sirius atomic difference: 8H, 1N, 2O, 1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.299000", "EXACTMASS": "515.292", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579582", "EXTRACTSCAN": "561", "SCANS": "561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9821100000-88c4900b8769ef9ef31f"}, "peaks": [[53.038963, 1842.948364], [55.01823, 2213.930664], [55.054558, 24003.632812], [56.049843, 26671.019531], [57.07016, 4304.363281], [57.341858, 2102.551758], [60.044579, 10266.548828], [60.081024, 2458.533691], [61.010895, 8259.107422], [67.054382, 20072.435547], [69.070045, 22963.732422], [70.028717, 12557.225586], [70.065216, 175241.171875], [70.697037, 2556.151855], [70.70031, 4388.708984], [71.049316, 1949.082275], [71.068497, 4377.592773], [72.080826, 105257.335938], [73.083847, 2374.622314], [74.059975, 12786.757812], [79.054291, 15399.275391], [81.070015, 24462.257812], [82.064789, 2210.646484], [83.048828, 2940.443848], [83.060326, 5042.316895], [84.044411, 49235.796875], [84.08075, 43574.453125], [85.010216, 1948.620972], [85.028374, 4944.088867], [85.064766, 4080.259521], [85.084175, 2750.941162], [86.096413, 269480.0], [87.055229, 4478.995605], [87.099724, 9581.839844], [88.0392, 9747.869141], [91.054298, 19395.273438], [93.069809, 19825.527344], [93.253693, 1873.434692], [95.049408, 2343.07251], [95.085541, 20080.267578], [97.064743, 2210.064697], [97.100899, 1999.290405], [98.023857, 2947.269531], [98.059883, 3391.328125], [101.071053, 9338.546875], [102.05513, 21424.060547], [104.05265, 9159.104492], [104.106766, 3493.418213], [105.069916, 29077.564453], [107.085533, 24032.978516], [108.01107, 4745.680176], [109.064392, 2299.804443], [109.101212, 12093.636719], [110.07148, 29350.255859], [112.08683, 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19839.703125], [145.101273, 18046.955078], [147.044144, 2483.687988], [147.116653, 14735.40918], [149.132874, 2572.21582], [155.083252, 9173.292969], [157.101227, 21352.15625], [157.133438, 14145.592773], [158.093735, 2055.036621], [159.077408, 2345.004883], [159.091476, 4889.637207], [159.116867, 19634.169922], [161.132172, 11947.352539], [162.054977, 9300.355469], [162.112305, 36708.828125], [167.083008, 2189.666992], [169.099915, 11266.170898], [169.133163, 3115.544922], [171.114944, 16102.813477], [173.092224, 8062.954102], [173.130295, 12670.435547], [173.727188, 2003.547241], [175.119095, 8310.116211], [179.048309, 3580.70166], [181.099243, 2763.741211], [183.11557, 13556.759766], [185.094864, 2251.926025], [185.131332, 18960.105469], [185.164551, 3101.708008], [187.108276, 21483.691406], [187.145432, 11186.524414], [195.115997, 3855.906982], [197.130676, 12694.896484], [199.107864, 3199.965576], [199.148239, 20748.90625], [199.180435, 3021.358643], [201.087585, 9215.558594], [201.124008, 13272.818359], [201.163452, 4383.260742], [206.100037, 2291.565674], [208.064636, 16940.082031], [208.168732, 15380.066406], [209.132599, 29689.095703], [210.146515, 2417.072998], [211.148438, 9439.706055], [213.163391, 17249.257812], [215.10376, 6328.742188], [215.138718, 8999.126953], [223.147049, 2673.604004], [225.16391, 4315.694336], [227.121857, 1855.495728], [227.142349, 15921.24707], [227.178085, 10777.310547], [229.119705, 3068.605469], [229.15538, 14469.426758], [230.159088, 2254.083008], [235.145401, 2634.138672], [237.162811, 4504.613281], [239.17746, 2987.437988], [241.159698, 3589.72168], [241.195312, 3125.18042], [243.133774, 4143.363281], [243.176254, 2048.37207], [254.152496, 2463.57666], [266.158936, 3869.64624], [272.124207, 16235.207031], [274.108002, 1884.484131], [286.141418, 2583.697754], [294.152924, 19340.511719], [295.207306, 3082.029053], [295.239838, 3069.744385], [301.154785, 2688.234131], [314.171326, 3831.085205], [319.241974, 22951.082031], [337.252625, 67391.039062], [343.203247, 2907.511719], [355.263031, 2525.630371], [357.212372, 8296.844727], [362.20871, 2373.088379], [375.188782, 2528.789795], [385.207672, 10040.160156], [387.193939, 4711.882324], [395.199005, 3352.329346], [403.188049, 2340.860107], [441.206421, 4043.304199], [462.266998, 134483.90625], [465.921967, 2284.739502], [480.275879, 22690.832031], [516.323975, 32351.484375]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0042; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00006581920, tauro-beta-muricholic acid)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.298000", "EXACTMASS": "515.291", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579583", "EXTRACTSCAN": "562", "SCANS": "562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1912400000-16623e72ed25128ea4d3"}, "peaks": [[55.439262, 1428.824341], [67.054306, 2872.300293], [79.054039, 2670.639648], [81.069893, 2229.966553], [87.674034, 1692.468506], [93.069656, 3453.8125], [95.085426, 3258.628662], [105.069504, 2514.983154], [107.085365, 1934.885498], [109.100639, 2816.85083], [119.085754, 3135.8479], [121.100395, 1980.676025], [126.02166, 41063.578125], [131.085434, 2914.931641], [143.084778, 2347.97168], [145.100693, 1961.036743], [147.116699, 3153.520752], [157.100998, 2232.07373], [159.116867, 2815.92334], [161.132507, 2166.299072], [172.924271, 1832.341431], [175.683563, 1728.657715], [190.135468, 1712.742676], [197.130234, 2359.892822], [199.147781, 2140.98291], [208.064819, 2885.850342], [209.13179, 2516.563232], [227.143295, 2609.701904], [295.237701, 1754.96106], [306.960754, 1689.243042], [319.241089, 3054.251221], [337.25473, 12105.055664], [355.261414, 6952.830566], [462.266968, 24993.667969], [480.278717, 12851.833008]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] taurocholic acid", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.298000", "EXACTMASS": "515.291", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579584", "EXTRACTSCAN": "563", "SCANS": "563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1656900000-74087a7fa2e18182fc02"}, "peaks": [[76.724136, 2406.118408], [79.054848, 3040.033447], [95.086159, 2529.194336], [111.355896, 2666.286377], [126.022217, 30742.117188], [137.688858, 2579.941406], [145.100235, 2989.986084], [157.100632, 3120.503418], [159.117249, 4393.291992], [189.191772, 2678.510254], [199.14917, 4018.369873], [208.063583, 7901.03125], [208.96524, 2939.815186], [209.132843, 11803.352539], [213.164307, 7776.372559], [213.332123, 2917.387939], [227.143585, 8009.590332], [227.178955, 4351.402832], [319.242218, 18173.875], [337.252686, 28788.875], [397.974518, 3072.804443], [462.267609, 64213.640625], [480.277039, 4830.864746]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0049; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00005435574, taurohyocholic acid)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.298000", "EXACTMASS": "515.291", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", 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[300.126343, 3573.890625], [309.255127, 8560.592773], [319.241455, 28640.800781], [337.252594, 83630.695312], [362.333801, 2668.19873], [462.26651, 38797.023438], [473.718811, 2569.150391], [480.274628, 5275.976074], [523.165527, 2706.752197]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0049; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 11C, -3H, 3N, -4O; spectral library match to CCMSLIB00003136277, Spectral Match to Taurocholic acid from NIST14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.297000", "EXACTMASS": "515.289", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579618", "EXTRACTSCAN": "597", "SCANS": "597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-1948800000-8faf02086145a09944aa"}, "peaks": [[80.418114, 1181.644165], [84.130684, 1227.060913], [99.045296, 1608.638672], [126.021828, 13720.658203], [133.101349, 1199.072754], [133.787537, 1204.203979], [136.606339, 1422.383423], [145.10025, 1693.106934], [150.0242, 1210.433105], [159.116943, 2051.695312], [199.147705, 1456.898193], [208.063492, 2490.988525], [209.132141, 2395.596924], [213.027374, 1420.536987], [213.164734, 2213.169678], [226.967087, 1169.002441], [227.142792, 1596.317017], [308.397461, 1251.800781], [319.241608, 6858.094727], [320.430298, 1453.243164], [337.251587, 12477.395508], [378.908447, 1658.624634], [462.266449, 18994.408203], [463.271729, 2597.824707]]}, {"metadata": {"COMPOUND_NAME": "[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.004; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00003136277, Spectral Match to Taurocholic acid from NIST14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.299000", "EXACTMASS": "515.292", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579619", "EXTRACTSCAN": "598", "SCANS": "598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx9-3901100000-15e6ff36d2cacbf0f8ab"}, "peaks": [[55.018497, 8027.738281], [55.054993, 24029.5625], [58.065994, 5497.592285], [60.045071, 60043.28125], [60.081413, 91157.328125], [62.0606, 9593.770508], [67.054733, 50402.507812], [69.07045, 22411.134766], [70.029434, 4515.213867], [70.065582, 29237.853516], [71.049698, 5819.163574], [71.073402, 28912.921875], [71.086143, 7683.257324], [72.081268, 6142.668457], [79.054649, 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Trihydroxylated bile acid (delta mass 107.0048; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00005435574, taurohyocholic acid)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.299000", "EXACTMASS": "515.291", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579620", "EXTRACTSCAN": "599", "SCANS": "599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0901100000-cdbc086a30af87789296"}, "peaks": [[57.910206, 1283.83252], [66.019363, 1058.101074], [81.070335, 1214.631714], [95.085709, 1689.711914], [96.512154, 1116.188477], [105.070061, 1607.600464], [107.085487, 1233.918457], [109.102058, 1285.108521], [110.562584, 1284.092285], 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3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0043; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "516.299000", "EXACTMASS": "515.292", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579629", "EXTRACTSCAN": "608", "SCANS": "608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0931100000-0ca36cf73252d89a55b0"}, "peaks": [[50.234356, 1246.808472], [51.504185, 1214.728638], [57.624588, 1498.414062], [60.68602, 1073.453735], [61.040398, 1348.696289], [62.060097, 1490.366821], [64.300308, 1239.507324], [67.054634, 1973.562622], [69.070068, 1833.749146], [73.028641, 1755.117065], [75.810257, 1281.139526], 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3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9951; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: -1C, -1H, 5N, 2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M+H]+", "IONMODE": "Positive", "PEPMASS": "498.288000", "EXACTMASS": "497.281", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "4", "PI": "Pieter Dorrestein", "DATACOLLECTOR": "Ipsita Mohanty", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-MASSQL-BILE-ACID-ISOMER", "SPECTRUMID": "CCMSLIB00013579738", "EXTRACTSCAN": "717", "SCANS": "717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6944300000-56a42241b55a88b38907"}, "peaks": [[55.054729, 1925.322388], [55.247948, 1064.02832], [56.050125, 1407.881348], [58.271008, 978.543945], [58.978851, 929.044312], [61.855316, 1173.675659], [63.631554, 921.706238], [63.720406, 1113.180298], [65.676308, 992.712219], [67.599998, 1011.428833], [69.070496, 1343.40979], 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