MassBank Record: KO000465



 Cholic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000465
RECORD_TITLE: Cholic acid; LC-ESI-QQ; MS2; CE:50 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 C061

CH$NAME: Cholate CH$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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 407 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0057900000-790a3808fa512d5d1687 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 95.100 69307.0 66 97.000 34653.5 33 122.700 14851.5 14 168.200 44554.5 42 180.900 14851.5 14 195.600 44554.5 42 207.000 34653.5 33 217.000 14851.5 14 231.000 24752.5 24 233.300 74257.5 71 251.400 94059.5 90 261.800 19802.0 19 289.500 405941.0 386 323.300 34653.5 33 325.400 123762.5 118 327.900 54455.5 52 341.500 94059.5 90 343.400 415842.0 396 345.400 69307.0 66 351.500 9901.0 9 353.800 74257.5 71 405.300 29703.0 28 407.800 1049506.0 999 //