ACCESSION: MSBNK-Keio_Univ-KO009287
RECORD_TITLE: Taurocholic acid; LC-ESI-IT; MS2; m/z: 516; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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
CH$LINK: INCHIKEY WBWWGRHZICKQGZ-HZAMXZRMSA-N
CH$LINK: COMPTOX DTXSID00883259

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 516
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0002-0000940000-6c3a6cb6cef0d74f2139
PK$ANNOTATION: m/z struct. num formula mass
  462.2 1 1 C26H40NO4S 462.2678
  480.1 0 1 C26H42NO5S 480.27837
  498.1 0 1 C26H44NO6S 498.28893
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  291.1 7.27 68
  401.5 2.57 24
  403.0 7.64 71
  462.2 4.97 46
  480.1 36.17 337
  481.0 11.84 110
  490.8 14.09 131
  498.1 107.32 999
  498.9 6.96 65
  503.6 8.06 75
  504.6 13.17 123
  510.1 2.64 25
  510.8 1.29 12
  514.0 28.87 269
  516.0 24.35 227
  529.3 7.13 66
//