ACCESSION: MSBNK-Keio_Univ-KO000464
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 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$LINK: PUBCHEM SID:3963
CH$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$SPLASH: splash10-0a4i-0001900000-41aa3a7cb25fcf549046
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.700 24752.5 4
  101.300 24752.5 4
  102.500 24752.5 4
  130.100 14851.5 2
  168.100 29703.0 5
  169.800 29703.0 5
  251.300 34653.5 5
  289.600 168317.0 27
  323.300 14851.5 2
  325.400 34653.5 5
  341.300 34653.5 5
  343.500 272277.5 43
  345.500 252475.5 40
  353.700 39604.0 6
  371.600 34653.5 5
  389.700 24752.5 4
  407.900 6336640.0 999
//