MassBank Record: KO000498



 Cholic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000498
RECORD_TITLE: Cholic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C097

CH$NAME: Cholate(2) CH$NAME: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate CH$NAME: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid CH$NAME: Cholic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: OC(=O)CC[C@@H](C)[C@@H](C4)[C@](C)([C@@H](O)3)[C@@H](C4)[C@H]([C@H](O)1)[C@H](C3)[C@](C)(C2)[C@@H](C[C@H](O)C2)C1 CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 CH$LINK: CAS 81-25-4 CH$LINK: CHEBI 16359 CH$LINK: CHEMPDB CHD CH$LINK: KEGG C00695 CH$LINK: NIKKAJI J8.604E CH$LINK: PUBCHEM SID:3963
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 407 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0021900000-0405fe63d70d3a88bf6f PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 74.300 59406.0 60 116.500 54455.5 55 141.700 24752.5 25 159.200 24752.5 25 203.100 247525.0 250 238.500 9901.0 10 327.500 14851.5 15 343.100 49505.0 50 345.600 69307.0 70 407.800 990100.0 999 //