ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:3963
CH$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$SPLASH: splash10-0a4i-0057900000-790a3808fa512d5d1687
PK$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
//