MassBank Record: MSBNK-Keio_Univ-KO000465
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
//
system version 2.2.6-SNAPSHOT