ACCESSION: MSBNK-Antwerp_Univ-METOX_N109414_1273
RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+
DATE: 2022.04.08
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-464
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.212 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 398.2425
MS$FOCUSED_ION: PRECURSOR_M/Z 498.2884
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23339
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$SPLASH: splash10-052r-0496200000-7ea177412b27ddc6146d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0488 C4H7O+ 1 71.0491 -4.97
  87.0449 C4H7O2+ 1 87.0441 9.19
  104.9902 C2H3NO2S+ 1 104.9879 21.53
  108.0887 H14NO5+ 1 108.0866 18.7
  121.063 C8H9O+ 1 121.0648 -15
  126.021 C2H8NO3S+ 2 126.0219 -7.35
  131.0863 C10H11+ 2 131.0855 5.92
  143.0861 C11H11+ 2 143.0855 3.84
  145.0996 C11H13+ 2 145.1012 -10.91
  163.1113 C11H15O+ 3 163.1117 -2.67
  179.084 C14H11+ 2 179.0855 -8.4
  185.1293 C3H23NO5S+ 3 185.1291 0.96
  187.1434 C3H25NO5S+ 3 187.1448 -7.66
  190.1296 C5H20NO6+ 3 190.1285 5.76
  199.1456 C4H25NO5S+ 3 199.1448 3.8
  201.1604 C4H27NO5S+ 3 201.1604 -0.2
  208.0661 C7H14NO4S+ 1 208.0638 11.08
  209.1315 C16H17+ 3 209.1325 -4.44
  210.1386 C5H24NO5S+ 4 210.137 7.54
  211.1466 C16H19+ 4 211.1481 -7.17
  213.1637 C16H21+ 3 213.1638 -0.35
  217.1558 C4H27NO6S+ 3 217.1554 1.98
  225.1631 C17H21+ 3 225.1638 -3.23
  227.1435 C16H19O+ 4 227.143 2.06
  227.1795 C17H23+ 3 227.1794 0.13
  229.1552 C5H27NO6S+ 3 229.1554 -0.51
  234.0774 C12H12NO4+ 2 234.0761 5.83
  241.1919 C7H31NO5S+ 4 241.1917 0.58
  243.176 C14H27OS+ 4 243.1777 -6.85
  256.9643 C16HO2S+ 1 256.9692 -19.03
  257.9697 C15NO2S+ 1 257.9644 20.48
  293.2257 C22H29+ 5 293.2264 -2.46
  319.2382 C13H37NO5S+ 5 319.2387 -1.4
  337.2515 C24H33O+ 6 337.2526 -3.24
  338.2518 C20H36NOS+ 6 338.2512 1.73
  339.9721 C19H2NO4S+ 2 339.9699 6.54
  349.0056 C18H7NO5S+ 5 349.0039 4.67
  355.2596 C24H35O2+ 4 355.2632 -10.01
  362.1723 C20H26O6+ 5 362.1724 -0.21
  462.2666 C26H40NO4S+ 1 462.2673 -1.36
  463.2717 C26H41NO4S+ 1 463.2751 -7.4
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  71.0488 120.9 101
  87.0449 80.2 67
  104.9902 120.4 100
  108.0887 79.4 66
  121.063 47.1 39
  126.021 433.3 362
  131.0863 58.7 49
  143.0861 155.5 129
  145.0996 116.2 97
  163.1113 68.4 57
  179.084 41.3 34
  185.1293 39.4 32
  187.1434 87.7 73
  190.1296 54.9 45
  199.1456 179 149
  201.1604 43.6 36
  208.0661 266.4 222
  209.1315 376 314
  210.1386 73.4 61
  211.1466 107.3 89
  213.1637 130.8 109
  217.1558 123.6 103
  225.1631 209.3 175
  227.1435 283.9 237
  227.1795 193.5 161
  229.1552 127.2 106
  234.0774 95.2 79
  241.1919 253 211
  243.176 127.3 106
  256.9643 260.9 218
  257.9697 54 45
  293.2257 135 112
  319.2382 333.3 278
  337.2515 1195 999
  338.2518 276.8 231
  339.9721 39.3 32
  349.0056 75.3 62
  355.2596 44 36
  362.1723 78.6 65
  462.2666 544.3 454
  463.2717 106.9 89
//