ACCESSION: MSBNK-BGC_Munich-RP006903
RECORD_TITLE: ?-Tauromuricholic acid; LC-ESI-QTOF; MS2; CE: 40; 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 69

CH$NAME: ?-Tauromuricholic acid
CH$NAME: 2-[4-(3,6,7-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)pentanoylamino]ethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₆H₄₅NO₇S
CH$EXACT_MASS: 515.2917
CH$SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)
CH$LINK: CAS 25696-60-0
CH$LINK: PUBCHEM CID:13955653
CH$LINK: INCHIKEY XSOLDPYUICCHJX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11490617

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.727 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0752
MS$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$SPLASH: splash10-0a4r-0879100000-e6faa154010b91bbbcfd
PK$NUM_PEAK: 414
PK$PEAK: m/z int. rel.int.
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  70.2524 70 13
  77.1234 38 7
  81.0696 398 77
  82.0626 108 21
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  82.3108 72 14
  83.0855 86 16
  85.0645 432 84
  91.0595 52 10
  95.0853 302 58
  96.105 56 10
  99.045 38 7
  99.0789 86 16
  99.2113 56 10
  105.0689 212 41
  108.0103 234 45
  108.3024 66 12
  109.0363 50 9
  109.0642 36 7
  110.1051 94 18
  113.2836 50 9
  116.1845 42 8
  117.2116 92 17
  119.0866 62 12
  119.1816 54 10
  119.1889 54 10
  120.1712 36 7
  120.2129 36 7
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  126.0211 2652 518
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//