ACCESSION: MSBNK-BGC_Munich-RP005901
RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 59

CH$NAME: Taurocholic acid
CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₆H₄₅NO₇S
CH$EXACT_MASS: 515.2917
CH$SMILES: C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
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$LINK: CHEBI 28865
CH$LINK: LIPIDMAPS LMST05040001
CH$LINK: PUBCHEM CID:6675
CH$LINK: INCHIKEY WBWWGRHZICKQGZ-HZAMXZRMSA-N
CH$LINK: CHEMSPIDER 6423
CH$LINK: COMPTOX DTXSID00883259

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.915 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 516.2982
MS$FOCUSED_ION: PRECURSOR_M/Z 516.299
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-014j-0000960000-b51508e018b80fac984a
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  227.1389 122 1
  246.1543 138 1
  281.2193 124 1
  283.2543 106 1
  287.2679 132 1
  294.1346 120 1
  308.0062 110 1
  310.2397 106 1
  317.9709 128 1
  319.2388 122 1
  329.3199 110 1
  329.9741 124 1
  337.2529 512 4
  343.0056 126 1
  348.131 110 1
  351.1956 134 1
  368.1864 106 1
  377.2042 106 1
  381.3234 120 1
  387.2718 142 1
  387.3223 116 1
  410.0207 150 1
  416.9688 126 1
  420.2185 114 1
  422.155 118 1
  444.23 110 1
  462.2667 20012 192
  463.27 3966 38
  464.1597 140 1
  464.271 614 5
  465.2655 198 1
  471.9943 128 1
  476.1899 106 1
  480.2775 35896 344
  481.2801 6786 65
  482.281 1850 17
  483.276 188 1
  492.2918 124 1
  497.149 146 1
  497.1882 114 1
  497.3029 136 1
  498.2882 78510 754
  499.2914 21340 205
  500.2911 4676 44
  501.2477 106 1
  501.29 688 6
  504.102 128 1
  515.1395 110 1
  515.1616 180 1
  515.1758 138 1
  516.2983 103984 999
  518.3007 7014 67
  520.2974 138 1
//