ACCESSION: MSBNK-Antwerp_Univ-METOX_N109414_A098
RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-457
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.210 min
AC$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$FOCUSED_ION: BASE_PEAK 398.2432
MS$FOCUSED_ION: PRECURSOR_M/Z 498.2884
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20314
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$SPLASH: splash10-0a6r-0930000000-1d5daf42a131a8bf6f78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0528 C7H7+ 1 91.0542 -15.96
  95.0888 C4H15S+ 1 95.0889 -1.53
  105.0698 C8H9+ 1 105.0699 -1.17
  109.0999 C8H13+ 1 109.1012 -11.65
  119.0873 C6H15S+ 2 119.0889 -13.79
  126.0222 C2H8NO3S+ 1 126.0219 1.73
  131.0857 C10H11+ 2 131.0855 1.19
  132.0913 C10H12+ 1 132.0934 -15.44
  133.1003 C10H13+ 1 133.1012 -6.59
  136.1209 C2H18NO5+ 1 136.1179 21.52
  142.0774 C11H10+ 2 142.0777 -1.94
  143.085 C11H11+ 2 143.0855 -3.49
  145.1008 C11H13+ 2 145.1012 -2.75
  146.1014 C3H16NO5+ 2 146.1023 -6.16
  157.1025 C12H13+ 2 157.1012 8.29
  159.1191 C9H19S+ 3 159.1202 -7.03
  161.1337 C12H17+ 2 161.1325 7.85
  170.105 C2H20NO5S+ 3 170.1057 -4.14
  171.1189 C10H19S+ 3 171.1202 -7.48
  171.1788 C8H27OS+ 3 171.1777 6.19
  173.1297 C2H23NO5S+ 3 173.1291 2.94
  177.1247 CH23NO6S+ 3 177.1241 3.8
  180.0921 C14H12+ 2 180.0934 -6.97
  183.1187 C11H19S+ 3 183.1202 -7.96
  185.0989 C10H17OS+ 3 185.0995 -3.09
  185.1331 C14H17+ 3 185.1325 3.28
  189.1648 C14H21+ 3 189.1638 5.53
  199.1126 C14H15O+ 4 199.1117 4.56
  199.1496 C15H19+ 4 199.1481 7.52
  203.1795 C15H23+ 3 203.1794 0.59
  208.0642 C7H14NO4S+ 2 208.0638 2.03
  209.1315 C16H17+ 3 209.1325 -4.73
  212.1163 C4H22NO6S+ 3 212.1162 0.3
  213.1632 C16H21+ 3 213.1638 -2.52
  215.1439 C15H19O+ 4 215.143 4.11
  223.1511 C14H23S+ 3 223.1515 -2
  225.1608 C6H27NO5S+ 3 225.1604 1.76
  227.1767 C6H29NO5S+ 3 227.1761 2.79
  249.104 C10H19NO4S+ 2 249.1029 4.49
  251.1841 C12H27O5+ 5 251.1853 -4.69
  253.1577 C18H21O+ 4 253.1587 -3.99
  281.1875 C9H31NO6S+ 5 281.1867 3.12
  281.2272 C21H29+ 4 281.2264 2.87
  337.2519 C24H33O+ 5 337.2526 -2.1
  339.1951 C22H27O3+ 4 339.1955 -1.23
  456.2406 C23H38NO6S+ 2 456.2414 -1.79
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  91.0528 154.2 134
  95.0888 86 75
  105.0698 374.2 326
  109.0999 222.7 194
  119.0873 83.5 72
  126.0222 1143.2 999
  131.0857 29.2 25
  132.0913 165.9 144
  133.1003 91 79
  136.1209 68.3 59
  142.0774 128.5 112
  143.085 73 63
  145.1008 157.4 137
  146.1014 57.8 50
  157.1025 119.6 104
  159.1191 107.3 93
  161.1337 207.6 181
  170.105 130.2 113
  171.1189 56.3 49
  171.1788 24.9 21
  173.1297 180.5 157
  177.1247 116.2 101
  180.0921 178.1 155
  183.1187 65.2 56
  185.0989 44 38
  185.1331 186.1 162
  189.1648 72.6 63
  199.1126 113.3 99
  199.1496 197.5 172
  203.1795 104.2 91
  208.0642 352.4 307
  209.1315 219.5 191
  212.1163 139.3 121
  213.1632 65.1 56
  215.1439 52.4 45
  223.1511 56.2 49
  225.1608 87 76
  227.1767 48.2 42
  249.104 100.1 87
  251.1841 77.9 68
  253.1577 31.2 27
  281.1875 79.1 69
  281.2272 103.4 90
  337.2519 70.8 61
  339.1951 142.3 124
  456.2406 77.5 67
//