ACCESSION: MSBNK-Antwerp_Univ-METOX_N109416_2347
RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 95-539
AC$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 538.2809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18413
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$SPLASH: splash10-0002-1912100000-13c0597570cbdc08b11b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0875 C2H16NaS+ 3 95.0865 10.99
  96.0901 C5H13Na+ 1 96.0909 -8.43
  105.0716 C3H14NaS+ 3 105.0708 7.63
  107.0862 C3H16NaS+ 3 107.0865 -2.27
  109.1022 C3H18NaS+ 3 109.1021 0.08
  119.0837 C7H12Na+ 3 119.0831 4.45
  141.0703 C11H9+ 5 141.0699 2.87
  148.0048 C2H7NNaO3S+ 4 148.0039 6.13
  167.0872 C8H16NaS+ 6 167.0865 4.38
  211.1451 C5H25NO5S+ 6 211.1448 1.36
  229.159 C16H21O+ 7 229.1587 1.36
  232.9698 C8H2NaO7+ 8 232.9693 2.4
  236.1482 C10H22NO5+ 9 236.1492 -4.57
  237.1617 C16H22Na+ 8 237.1614 1.19
  295.2016 C10H33NO6S+ 9 295.2023 -2.26
  319.2416 C24H31+ 11 319.242 -1.38
  337.2535 C19H38NaOS+ 13 337.2536 -0.23
  359.2294 C18H33NO6+ 14 359.2302 -2.26
  376.2587 C21H37NaO4+ 10 376.2584 0.68
  377.2505 C23H37O2S+ 14 377.2509 -1.04
  378.2447 C20H37NNaO2S+ 14 378.2437 2.5
  395.2565 C24H36NaO3+ 8 395.2557 2.02
  396.2611 C24H37NaO3+ 10 396.2635 -5.92
  414.262 C17H43NaO7S+ 11 414.2622 -0.43
  431.1893 C25H30NNaO2S+ 8 431.1889 0.82
  466.247 C26H37NNaO3S+ 4 466.2386 18.03
  468.1981 C24H31NNaO7+ 5 468.1993 -2.6
  482.2204 C24H36NO7S+ 6 482.2207 -0.57
  483.2268 C22H38NNaO7S+ 6 483.2261 1.43
  484.2502 C26H39NNaO4S+ 4 484.2492 2.1
  485.2572 C26H40NNaO4S+ 4 485.257 0.4
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  95.0875 260.5 106
  96.0901 209.2 85
  105.0716 80.8 33
  107.0862 62 25
  109.1022 208.5 85
  119.0837 63.8 26
  141.0703 170.9 70
  148.0048 2437.9 999
  167.0872 76.1 31
  211.1451 65.6 26
  229.159 134.8 55
  232.9698 54.7 22
  236.1482 92.2 37
  237.1617 70.6 28
  295.2016 108.2 44
  319.2416 126.2 51
  337.2535 82.4 33
  359.2294 119.4 48
  376.2587 30 12
  377.2505 47 19
  378.2447 49.3 20
  395.2565 404.5 165
  396.2611 103.9 42
  414.262 99.6 40
  431.1893 86.7 35
  466.247 79.9 32
  468.1981 92.5 37
  482.2204 23.4 9
  483.2268 85.6 35
  484.2502 71.2 29
  485.2572 31 12
//