ACCESSION: MSBNK-Antwerp_Univ-METOX_N109414_E098
RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 99-500
AC$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 498.2884
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18990
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$SPLASH: splash10-03di-0014900000-cc1fe72964bde558b89d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  99.0787 C6H11O+ 1 99.0804 -17.51
  126.0229 C2H8NO3S+ 1 126.0219 7.9
  199.1509 C12H23S+ 3 199.1515 -2.78
  214.1649 C8H24NO5+ 4 214.1649 0.01
  243.1712 C6H29NO6S+ 3 243.171 0.9
  255.1724 C7H29NO6S+ 4 255.171 5.49
  263.1111 C15H19O2S+ 3 263.11 4.11
  295.2472 C15H35O5+ 6 295.2479 -2.48
  300.1192 C18H20O2S+ 4 300.1179 4.57
  309.2209 C22H29O+ 5 309.2213 -1.11
  319.2403 C13H37NO5S+ 6 319.2387 5.02
  330.9708 C18H3O5S+ 2 330.9696 3.79
  337.2521 C24H33O+ 5 337.2526 -1.41
  338.2632 C21H38OS+ 6 338.2638 -1.65
  339.9683 C19H2NO4S+ 2 339.9699 -4.71
  352.1592 C18H26NO4S+ 3 352.1577 4.26
  406.1999 C25H28NO4+ 3 406.2013 -3.42
  424.9589 C26HO5S+ 1 424.9539 11.65
  436.1523 C25H26NO4S+ 1 436.1577 -12.41
  438.3025 C25H44NO3S+ 2 438.3036 -2.55
  439.1817 C25H29NO4S+ 1 439.1812 1.07
  462.2682 C26H40NO4S+ 1 462.2673 1.97
  463.2678 C26H41NO4S+ 1 463.2751 -15.7
  480.2781 C26H42NO5S+ 1 480.2778 0.62
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  99.0787 213.8 108
  126.0229 204.9 103
  199.1509 56.2 28
  214.1649 107.1 54
  243.1712 180.1 91
  255.1724 35 17
  263.1111 150.7 76
  295.2472 133.1 67
  300.1192 52.6 26
  309.2209 135.8 68
  319.2403 227 115
  330.9708 64.1 32
  337.2521 730.2 370
  338.2632 71.1 36
  339.9683 35.8 18
  352.1592 114.3 57
  406.1999 14.4 7
  424.9589 61.9 31
  436.1523 49.1 24
  438.3025 46.2 23
  439.1817 107.8 54
  462.2682 1971.4 999
  463.2678 255.4 129
  480.2781 454.5 230
//