ACCESSION: MSBNK-Antwerp_Univ-METOX_N109426_9C9C
RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1094

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](CCC(=O)NCCS(=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

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1647
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 514.2844
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 240197
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-03di-0000090000-593a32f58530dc99bd07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9571 O3S- 1 79.9574 -2.93
  80.9645 HO3S- 1 80.9652 -9.11
  106.98 C2H3O3S- 1 106.9808 -7.99
  115.0756 C6H11O2- 1 115.0765 -7.29
  119.0347 C4H7O4- 2 119.035 -2
  124.0062 C2H6NO3S- 2 124.0074 -9.4
  125.2591 CH35NO4- 1 125.2572 15.36
  213.2226 C14H29O- 3 213.2224 1.06
  288.1877 C22H24- 5 288.1883 -2.21
  328.9917 C19H5O4S- 4 328.9914 0.79
  342.2479 C19H36NO2S- 7 342.2472 2.04
  351.2306 C13H37NO7S- 6 351.2296 2.77
  357.2729 C16H39NO7- 7 357.2732 -0.77
  395.9286 C21O7S- 1 395.937 -21.36
  404.2792 C21H40O7- 5 404.278 3.13
  409.0717 C25H13O6- 4 409.0718 -0.22
  412.283 C23H40O6- 5 412.283 -0.17
  514.285 C26H44NO7S- 1 514.2844 1.2
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  79.9571 649.1 18
  80.9645 702.9 20
  106.98 783.5 22
  115.0756 136.1 3
  119.0347 142.4 4
  124.0062 1348.2 39
  125.2591 105 3
  213.2226 65.9 1
  288.1877 58.6 1
  328.9917 46.2 1
  342.2479 95.9 2
  351.2306 45.9 1
  357.2729 161 4
  395.9286 60.9 1
  404.2792 76.6 2
  409.0717 49.9 1
  412.283 72.6 2
  514.285 34442.8 999
//