ACCESSION: MSBNK-Keio_Univ-KO000499
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 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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 407
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0aou-3844900000-cb3c2aba1b9a29785616
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  74.000 79208.0 390
  115.800 133663.5 658
  141.800 59406.0 292
  203.700 34653.5 171
  289.400 69307.0 341
  343.400 94059.5 463
  407.900 202970.5 999
//