ACCESSION: MSBNK-Antwerp_Univ-METOX_N109416_9EE2
RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 148-540
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min
AC$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$FOCUSED_ION: BASE_PEAK 398.243
MS$FOCUSED_ION: PRECURSOR_M/Z 538.2809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37885
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$SPLASH: splash10-0079-0001390000-8c6cd0e04ef9c1f4f2a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  148.0049 C2H7NNaO3S+ 4 148.0039 6.78
  148.0253 C4H6NO5+ 4 148.024 8.34
  227.1454 C13H23OS+ 8 227.1464 -4.4
  255.1744 C18H23O+ 9 255.1743 0.3
  271.167 C16H24NaO2+ 8 271.1669 0.73
  299.0059 C14H5NO7+ 11 299.0061 -0.46
  311.2173 C16H32NaO4+ 9 311.2193 -6.32
  359.2312 C13H38NNaO6S+ 12 359.2312 0.12
  377.2478 C26H33O2+ 15 377.2475 0.66
  395.258 C26H35O3+ 10 395.2581 -0.09
  396.262 C24H37NaO3+ 9 396.2635 -3.76
  396.3099 C23H42NO4+ 6 396.3108 -2.34
  413.2643 C24H38NaO4+ 10 413.2662 -4.63
  414.2681 C22H40NO4S+ 12 414.2673 2.06
  419.1046 C20H21NO7S+ 11 419.1033 3.15
  456.9419 C24H2NaO7S+ 2 456.9413 1.12
  468.2438 C24H38NO6S+ 7 468.2414 5.1
  484.2036 C25H35NNaO5S+ 1 484.2128 -19.06
  484.2467 C23H41NaO7S+ 5 484.2465 0.36
  485.2446 C24H39NO7S+ 6 485.2442 0.82
  502.2607 C26H41NNaO5S+ 1 502.2598 1.77
  503.2621 C26H42NNaO5S+ 1 503.2676 -10.95
  520.2704 C26H43NNaO6S+ 1 520.2703 0.09
  521.2751 C26H44NNaO6S+ 1 521.2782 -5.91
  538.2802 C26H45NNaO7S+ 1 538.2809 -1.26
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  148.0049 280.9 98
  148.0253 45 15
  227.1454 75.3 26
  255.1744 62.5 21
  271.167 110.6 38
  299.0059 51.1 17
  311.2173 105.5 37
  359.2312 48.5 17
  377.2478 82.4 29
  395.258 574.5 202
  396.262 130.3 45
  396.3099 13.2 4
  413.2643 1301.1 457
  414.2681 150 52
  419.1046 142.3 50
  456.9419 132.7 46
  468.2438 32.2 11
  484.2036 123.4 43
  484.2467 470.9 165
  485.2446 42.3 14
  502.2607 748.1 263
  503.2621 159.4 56
  520.2704 1409.5 495
  521.2751 340.7 119
  538.2802 2839.4 999
//