ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:3963
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OELDTZBJSA-N
CH$LINK: COMPTOX DTXSID6040660

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
//