MassBank Record: KO001918



 Taurocholic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001918
RECORD_TITLE: Taurocholic acid; LC-ESI-QQ; MS2; CE:10 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 T043

CH$NAME: Taurocholate CH$NAME: Taurocholic acid CH$NAME: Cholyltaurine CH$COMPOUND_CLASS: N/A CH$FORMULA: C26H45NO7S CH$EXACT_MASS: 515.29167 CH$SMILES: [C@H](C1)(O)CC[C@]([C@H]24)(C)[C@@H]1C[C@H]([C@H]2[C@@H]([C@@](C)([C@H](C4)O)3)CC[C@H]([C@H](C)CCC(=O)NCCS(O)(=O)=O)3)O CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 CH$LINK: CAS 81-24-3 CH$LINK: KEGG C05122 CH$LINK: NIKKAJI J8.603G CH$LINK: PUBCHEM SID:7544
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 514 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0000090000-911b2f8adf5d8a253a26 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 311.800 14851.5 1 338.100 39604.0 1 478.600 29703.0 1 514.600 47940642.0 999 592.900 9901.0 1 //