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acid\"\")\"","exact_mass":406.271724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.279,"smiles":null,"spectrum_id":"CCMSLIB00010237344","spectrum_index":9343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -18.0104; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O)\"","exact_mass":406.271724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.279,"smiles":null,"spectrum_id":"CCMSLIB00010237346","spectrum_index":9344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -18.0104; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O; spectral 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sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O; spectral library match to CCMSLIB00003135123, Spectral Match to 12-Ketodeoxycholic acid from NIST14)\"","exact_mass":390.275724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.283,"smiles":null,"spectrum_id":"CCMSLIB00010240556","spectrum_index":10764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Trihydroxylated bile acid (delta mass -18.0116; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O; spectral library match to CCMSLIB00005465170, \"\"(4R)-4-((3S,5R,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid\"\")\"","exact_mass":390.275724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.283,"smiles":null,"spectrum_id":"CCMSLIB00010240558","spectrum_index":10765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Trihydroxylated bile acid (delta mass -18.0116; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O; spectral library match to CCMSLIB00005464975, \"\"(4R)-4-((3R,5R,6R,7S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic 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acid\"\")\"","exact_mass":390.275724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.283,"smiles":null,"spectrum_id":"CCMSLIB00010240565","spectrum_index":10769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Trihydroxylated bile acid (delta mass -18.0116; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O; spectral library match to CCMSLIB00006581910, 7-oxolithocholic acid)\"","exact_mass":390.275724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.283,"smiles":null,"spectrum_id":"CCMSLIB00010240567","spectrum_index":10770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Trihydroxylated bile acid (delta mass -18.0116; sirius 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acid)\"","exact_mass":390.275724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.283,"smiles":null,"spectrum_id":"CCMSLIB00010240573","spectrum_index":10773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Trihydroxylated bile acid (delta mass -18.0117; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O; spectral library match to CCMSLIB00005465730, \"\"(R)-4-((3R,5R,6R,8R,9S,10R,12S,13R,14S,17R)-3,6,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid\"\")\"","exact_mass":390.275724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.283,"smiles":null,"spectrum_id":"CCMSLIB00010240575","spectrum_index":10774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Trihydroxylated bile acid (delta mass -18.0117; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O; spectral library match to CCMSLIB00005464777, \"\"(R)-4-((3R,4R,5S,7R,8S,9S,10R,13R,14S,17R)-3,4,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid\"\")\"","exact_mass":390.275724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.283,"smiles":null,"spectrum_id":"CCMSLIB00010240577","spectrum_index":10775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Trihydroxylated bile acid (delta mass -18.0117; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O; spectral library match to CCMSLIB00005465649, \"\"(R)-4-((3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic 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sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O; spectral library match to CCMSLIB00003135123, Spectral Match to 12-Ketodeoxycholic acid from NIST14)\"","exact_mass":390.275724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.283,"smiles":null,"spectrum_id":"CCMSLIB00010240583","spectrum_index":10778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Trihydroxylated bile acid (delta mass -18.0118; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O; spectral library match to CCMSLIB00005465667, \"\"(R)-4-((3S,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid\"\")\"","exact_mass":390.275724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.283,"smiles":null,"spectrum_id":"CCMSLIB00010240586","spectrum_index":10779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Trihydroxylated bile acid (delta mass -18.012; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O; spectral library match to CCMSLIB00003135123, Spectral Match to 12-Ketodeoxycholic acid from NIST14)\"","exact_mass":390.275724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.283,"smiles":null,"spectrum_id":"CCMSLIB00010240588","spectrum_index":10780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Trihydroxylated bile acid 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library match to CCMSLIB00010103350, cholic acid CollisionEnergy:102040)\"","exact_mass":390.275724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.283,"smiles":null,"spectrum_id":"CCMSLIB00010240595","spectrum_index":10784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Trihydroxylated bile acid (delta mass -18.0123; sirius atomic difference: -2H, -1O; buddy atomic difference: -2H, -1O; spectral library match to CCMSLIB00005463904, CHOLATE)\"","exact_mass":390.275724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.283,"smiles":null,"spectrum_id":"CCMSLIB00010240596","spectrum_index":10785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate 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spectral library match to CCMSLIB00005465702, \"\"(R)-4-((3R,5R,6R,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid\"\")\"","exact_mass":388.261724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.269,"smiles":null,"spectrum_id":"CCMSLIB00010241139","spectrum_index":11065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0206; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O; spectral library match to CCMSLIB00005465059, \"\"(4R)-4-((3R,5R,6R,7S,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic 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acid\"\")\"","exact_mass":388.261724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.269,"smiles":null,"spectrum_id":"CCMSLIB00010241588","spectrum_index":11291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O; spectral library match to CCMSLIB00005465702, \"\"(R)-4-((3R,5R,6R,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid\"\")\"","exact_mass":388.261724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.269,"smiles":null,"spectrum_id":"CCMSLIB00010241590","spectrum_index":11292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O; spectral library match to CCMSLIB00005465097, \"\"(4R)-4-((3R,5S,6R,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic 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acid\"\")\"","exact_mass":388.261724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.269,"smiles":null,"spectrum_id":"CCMSLIB00010241594","spectrum_index":11294},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O)\"","exact_mass":388.261724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.269,"smiles":null,"spectrum_id":"CCMSLIB00010241596","spectrum_index":11295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O; spectral library match to CCMSLIB00005465702, \"\"(R)-4-((3R,5R,6R,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid\"\")\"","exact_mass":388.261724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.269,"smiles":null,"spectrum_id":"CCMSLIB00010241598","spectrum_index":11296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O; spectral library match to CCMSLIB00005465702, \"\"(R)-4-((3R,5R,6R,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic 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spectral library match to CCMSLIB00005464800, \"\"(R)-4-((5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid\"\")\"","exact_mass":388.261724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.269,"smiles":null,"spectrum_id":"CCMSLIB00010241609","spectrum_index":11302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O; spectral library match to CCMSLIB00005465409, \"\"(4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic 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-2O)\"","exact_mass":388.261724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.269,"smiles":null,"spectrum_id":"CCMSLIB00010241615","spectrum_index":11305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O; spectral library match to CCMSLIB00005465139, \"\"(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic 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spectral library match to CCMSLIB00005465105, \"\"(4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid\"\")\"","exact_mass":388.261724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.269,"smiles":null,"spectrum_id":"CCMSLIB00010241622","spectrum_index":11309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O; spectral library match to CCMSLIB00005465512, \"\"(4R)-4-((3R,5S,6S,7R,8R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic 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acid\"\")\"","exact_mass":388.261724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.269,"smiles":null,"spectrum_id":"CCMSLIB00010241633","spectrum_index":11315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O)\"","exact_mass":388.261724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.269,"smiles":null,"spectrum_id":"CCMSLIB00010241635","spectrum_index":11316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O; spectral library match to CCMSLIB00005465512, \"\"(4R)-4-((3R,5S,6S,7R,8R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid\"\")\"","exact_mass":388.261724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.269,"smiles":null,"spectrum_id":"CCMSLIB00010241637","spectrum_index":11317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0211; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O; spectral library match to CCMSLIB00005465702, \"\"(R)-4-((3R,5R,6R,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic 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spectral library match to CCMSLIB00005465784, \"\"(R)-4-((1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid\"\")\"","exact_mass":388.261724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.269,"smiles":null,"spectrum_id":"CCMSLIB00010241746","spectrum_index":11375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O; spectral library match to CCMSLIB00005465702, \"\"(R)-4-((3R,5R,6R,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic 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spectral library match to CCMSLIB00005465139, \"\"(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid\"\")\"","exact_mass":388.261724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.269,"smiles":null,"spectrum_id":"CCMSLIB00010241796","spectrum_index":11402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, 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spectral library match to CCMSLIB00005465702, \"\"(R)-4-((3R,5R,6R,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid\"\")\"","exact_mass":388.261724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.269,"smiles":null,"spectrum_id":"CCMSLIB00010241807","spectrum_index":11408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O; spectral library match to CCMSLIB00005465139, \"\"(4R)-4-((3S,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic 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spectral library match to CCMSLIB00005465105, \"\"(4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid\"\")\"","exact_mass":388.261724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.269,"smiles":null,"spectrum_id":"CCMSLIB00010241818","spectrum_index":11414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0212; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, 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spectral library match to CCMSLIB00005465702, \"\"(R)-4-((3R,5R,6R,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid\"\")\"","exact_mass":388.260724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.268,"smiles":null,"spectrum_id":"CCMSLIB00010241908","spectrum_index":11461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0213; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, 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spectral library match to CCMSLIB00005465059, \"\"(4R)-4-((3R,5R,6R,7S,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid\"\")\"","exact_mass":388.260724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.268,"smiles":null,"spectrum_id":"CCMSLIB00010241919","spectrum_index":11467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -36.0213; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, 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(4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate\"\")\"","exact_mass":370.287724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.295,"smiles":null,"spectrum_id":"CCMSLIB00010246416","spectrum_index":13880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Dihydroxylated bile acid (delta mass -22.0052; sirius atomic difference: 1C, -2H, -2O; buddy atomic difference: 1C, -2H, -2O; spectral library match to CCMSLIB00005464980, \"\"methyl (4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate\"\")\"","exact_mass":370.287724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.295,"smiles":null,"spectrum_id":"CCMSLIB00010246418","spectrum_index":13881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Dihydroxylated bile acid (delta mass -22.0052; sirius atomic difference: 1C, -2H, -2O; buddy atomic difference: 1C, -2H, -2O)\"","exact_mass":370.287724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.295,"smiles":null,"spectrum_id":"CCMSLIB00010246420","spectrum_index":13882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate 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(4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate\"\")\"","exact_mass":370.287724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.295,"smiles":null,"spectrum_id":"CCMSLIB00010246427","spectrum_index":13886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Dihydroxylated bile acid (delta mass -22.0053; sirius atomic difference: 1C, -2H, -2O; buddy atomic difference: 1C, -2H, -2O)\"","exact_mass":370.287724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.295,"smiles":null,"spectrum_id":"CCMSLIB00010246429","spectrum_index":13887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate 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(4R)-4-((5R,9S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate\"\")\"","exact_mass":370.286724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.294,"smiles":null,"spectrum_id":"CCMSLIB00010246441","spectrum_index":13893},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Dihydroxylated bile acid (delta mass -22.0055; sirius atomic difference: 1C, -2H, -2O; buddy atomic difference: 1C, -2H, 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-4O)\"","exact_mass":352.240724,"inchikey":null,"instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.248,"smiles":null,"spectrum_id":"CCMSLIB00010250129","spectrum_index":15835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"Candidate Tetrahydroxylated bile acid (delta mass -72.0422; sirius atomic difference: -8H, -4O; buddy atomic difference: -8H, -4O; spectral library match to CCMSLIB00005464806, \"\"(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic 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