ACCESSION: MSBNK-Antwerp_Univ-METOX_N109416_CC60
RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+
DATE: 2022.04.07
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 107-540
AC$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 538.2809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 31092
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$SPLASH: splash10-0002-0907770000-a99ab1a151d95cc63526
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0836 C6H12Na+ 2 107.0831 4.76
  148.0037 CH8O6S+ 6 148.0036 0.74
  157.1013 C12H13+ 6 157.1012 0.5
  186.9938 C6H5NO4S+ 4 186.9934 2.35
  255.1691 C5H30NNaO6S+ 8 255.1686 2
  269.1369 C12H22NaO5+ 10 269.1359 3.48
  311.297 C17H43O2S+ 9 311.2978 -2.59
  359.2311 C13H38NNaO6S+ 12 359.2312 -0.4
  360.341 C25H44O+ 2 360.3387 6.48
  371.1589 C23H24NaO3+ 11 371.1618 -7.62
  377.2457 C24H34NaO2+ 13 377.2451 1.49
  378.1619 C22H27NaO2S+ 13 378.1624 -1.28
  390.1753 C21H28NO4S+ 11 390.1734 4.89
  395.2547 C24H36NaO3+ 11 395.2557 -2.49
  396.2555 C20H39NNaO3S+ 11 396.2543 3
  413.2638 C24H38NaO4+ 11 413.2662 -5.99
  413.9588 C23H3NaO5S+ 7 413.9593 -1.38
  414.2672 C22H40NO4S+ 12 414.2673 -0.05
  484.2477 C23H41NaO7S+ 5 484.2465 2.38
  485.2517 C26H38NaO7+ 6 485.251 1.57
  502.2599 C26H41NNaO5S+ 1 502.2598 0.25
  503.263 C26H42NNaO5S+ 1 503.2676 -9.07
  520.2706 C26H43NNaO6S+ 1 520.2703 0.56
  538.2728 C26H45NNaO7S+ 1 538.2809 -15.06
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  107.0836 34.8 16
  148.0037 2153.4 999
  157.1013 179.1 83
  186.9938 95.1 44
  255.1691 79.9 37
  269.1369 163.1 75
  311.297 89.6 41
  359.2311 93.8 43
  360.341 48.5 22
  371.1589 43.4 20
  377.2457 170.6 79
  378.1619 39.3 18
  390.1753 220.8 102
  395.2547 904.3 419
  396.2555 308.6 143
  413.2638 676.6 313
  413.9588 43.1 19
  414.2672 154.2 71
  484.2477 983.3 456
  485.2517 323.7 150
  502.2599 547.8 254
  503.263 159.1 73
  520.2706 643.2 298
  538.2728 568.7 263
//