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C23_dihydroxy (delta mass 24.0354; sirius atomic difference: 3C, 4H, -1O; buddy atomic difference: 3C, 4H, -1O)", "FILENAME": "C23_library_final.mzXML", "SEQ": "*..*", "MOLECULEMASS": "403.31973703", "INSTRUMENT": "qTof", "IONSOURCE": "LC-ESI", "CHARGE": "1", "IONMODE": "Positive", "ACQUISITION": "Crude", "EXACTMASS": "402.31243703", "DATACOLLECTOR": "helenamrusso", "ADDUCT": "[M+H]+", "LIBQUALITY": "4", "PI": "Pieter Dorrestein", "USI": "mzspec:MSV000080050:ccms_peak/Aqueous/Sample/CD Active/26_RC2_01_18058.mzXML:scan:1536", "COLLISION_ENERGY": "32.0", "ANALYZER": "qTOF", "IONIZATION": "ESI", "INSTRUMENT_VENDOR": "Bruker", "INSTRUMENT_MODEL": "maXis impact", "CHROMATOGRAPHY": "LC", "MSLEVEL": "2", "PEPMASS": "403.319737", "SPLASH": "splash10-000i-1795000000-64313a56fbca61d1d652"}, "peaks": [[48.36814, 140.0], [55.64402, 104.0], [56.27776, 148.0], [56.43295, 248.0], [68.31759, 292.0], [68.34224, 180.0], [69.47581, 232.0], [74.37228, 204.0], [76.6105, 280.0], [83.71329, 156.0], 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"COMPOUND_NAME": "Candidate bile acid C23_dihydroxy (delta mass 38.0542; sirius atomic difference: 4C, 6H, -1O); potential ISF/adduct/isotope; spectral match to CCMSLIB00005464956, \"(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol\"", "FILENAME": "C23_library_final.mzXML", "SEQ": "*..*", "MOLECULEMASS": "417.338451930899", "INSTRUMENT": "Orbitrap", "IONSOURCE": "LC-ESI", "CHARGE": "1", "IONMODE": "Positive", "ACQUISITION": "Crude", "EXACTMASS": "416.331151930899", "DATACOLLECTOR": "helenamrusso", "ADDUCT": "[M+H]+", "LIBQUALITY": "4", "PI": "Pieter Dorrestein", "USI": "mzspec:ST002320:HaffnerEtAl_2022_MS_Data/HCO13.mzXML:scan:2711", "COLLISION_ENERGY": "30.0", "ANALYZER": "Orbitrap", "IONIZATION": "ESI", "INSTRUMENT_VENDOR": "Thermo", "INSTRUMENT_MODEL": "Q Exactive", "FRAGMENTATION_METHOD": "HCD", "CHROMATOGRAPHY": "LC", "MSLEVEL": "2", "PEPMASS": "417.338452", "SPLASH": 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spectral match to CCMSLIB00005464996, \"(3R,5R,7R,9S,10S,12S,13R,14S,17R)-17-((2R)-6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol\"", "FILENAME": "C23_library_final.mzXML", "SEQ": "*..*", "MOLECULEMASS": "417.33422231", "INSTRUMENT": "qTof", "IONSOURCE": "LC-ESI", "CHARGE": "1", "IONMODE": "Positive", "ACQUISITION": "Crude", "EXACTMASS": "416.32692231", "DATACOLLECTOR": "helenamrusso", "ADDUCT": "[M+H]+", "LIBQUALITY": "4", "PI": "Pieter Dorrestein", "USI": "mzspec:MSV000085120:ccms_peak/Plate13/BAX1115_2x_BG5_01_24911.mzML:scan:1193", "COLLISION_ENERGY": "31.0", "ANALYZER": "qTOF", "IONIZATION": "ESI", "INSTRUMENT_VENDOR": "Bruker", "INSTRUMENT_MODEL": "maXis impact", "FRAGMENTATION_METHOD": "CID", "CHROMATOGRAPHY": "LC", "MSLEVEL": "2", "PEPMASS": "417.334222", "SPLASH": "splash10-06r2-0962100000-80077c4da770251d7ab3"}, "peaks": [[95.0843, 2831.0], [96.07256, 137.0], [96.2896, 72.0], [97.06384, 480.0], [97.10266, 222.0], 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[1759.03174, 20.0], [1820.80762, 20.0], [1829.03711, 20.0], [1855.78052, 20.0]]}, {"metadata": {"EXTRACTSCAN": "1077", "COMPOUND_NAME": "Candidate bile acid C23_dihydroxy (delta mass 50.0514; sirius atomic difference: 5C, 6H, -1O; buddy atomic difference: 5C, 6H, -1O); spectral match to CCMSLIB00004713705, (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0\ufffd,?.0\ufffd,?.0\ufffd?,\ufffd?]nonadec-18-en-13-ol", "FILENAME": "C23_library_final.mzXML", "SEQ": "*..*", "MOLECULEMASS": "429.33572524", "INSTRUMENT": "qTof", "IONSOURCE": "LC-ESI", "CHARGE": "1", "IONMODE": "Positive", "ACQUISITION": "Crude", "EXACTMASS": "428.32842524", "DATACOLLECTOR": "helenamrusso", "ADDUCT": "[M+H]+", "LIBQUALITY": "4", "PI": "Pieter Dorrestein", "USI": "mzspec:MSV000082636:ccms_peak/2018_06_24_3Datta_round3_mzXML/3Datta_D3_GD3_01_13550.mzML:scan:2036", "COLLISION_ENERGY": "32.0", "ANALYZER": "qTOF", "IONIZATION": "ESI", "INSTRUMENT_VENDOR": 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