MassBank Record: RP008001



 3?-Hydroxy-7 Ketolithocholic Acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP008001
RECORD_TITLE: 3?-Hydroxy-7 Ketolithocholic Acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 80

CH$NAME: 3?-Hydroxy-7 Ketolithocholic Acid CH$NAME: 4651-67-6 CH$NAME: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H38O4 CH$EXACT_MASS: 390.2770 CH$SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O CH$IUPAC: InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1 CH$LINK: CAS 4651-67-6 CH$LINK: CHEBI 82679 CH$LINK: LIPIDMAPS LMST04010150 CH$LINK: PUBCHEM CID:444262 CH$LINK: INCHIKEY DXOCDBGWDZAYRQ-AURDAFMXSA-N CH$LINK: CHEMSPIDER 392247
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.972 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 781.5609 MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-00dl-0009000000-f4c437da2d18c7cc9fc9 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 165.1227 256 1 191.1423 240 1 247.1679 408 1 319.2429 622 2 320.2431 252 1 327.265 272 1 337.2519 12946 61 338.256 2256 10 355.2627 95144 452 356.2661 21890 104 357.2698 2166 10 358.2726 258 1 373.2734 210264 999 374.2769 59632 283 375.2799 5902 28 376.2817 540 2 391.2841 151672 720 393.2913 4496 21 //