ACCESSION: MSBNK-Antwerp_Univ-METOX_N105826_9C9C
RECORD_TITLE: Lithocholyltaurine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-
DATE: 2022.04.09
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 1058

CH$NAME: Lithocholyltaurine
CH$NAME: Taurolithocholic acid
CH$NAME: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₆H₄₅NO₅S
CH$EXACT_MASS: 483.3018
CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O
CH$IUPAC: InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
CH$LINK: CAS 516-90-5
CH$LINK: CHEBI 36259
CH$LINK: KEGG C02592
CH$LINK: LIPIDMAPS LMST05040003
CH$LINK: PUBCHEM CID:439763
CH$LINK: INCHIKEY QBYUNVOYXHFVKC-GBURMNQMSA-N
CH$LINK: CHEMSPIDER 388820

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1639
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 482.2955
MS$FOCUSED_ION: PRECURSOR_M/Z 482.2946
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 577171
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$SPLASH: splash10-001i-0000900000-5a056201facc253c9ef0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9578 O3S- 1 79.9574 5.9
  80.9656 HO3S- 1 80.9652 4.95
  94.9819 CH3O3S- 2 94.9808 11.61
  106.9812 C2H3O3S- 2 106.9808 3.7
  107.9831 C5O3- 1 107.9853 -20.44
  124.0075 C2H6NO3S- 1 124.0074 1.23
  196.1455 C12H20O2- 2 196.1469 -6.86
  245.1115 C11H19NO3S- 2 245.1091 9.8
  329.282 C23H37O- 3 329.285 -8.94
  355.2403 C16H37NO5S- 5 355.2398 1.33
  357.2764 C24H37O2- 4 357.2799 -9.79
  371.3175 C22H43O4- 2 371.3167 2.32
  374.3065 C24H40NO2- 4 374.3065 0.13
  388.3269 C25H42NO2- 3 388.3221 12.32
  398.3071 C26H40NO2- 3 398.3065 1.67
  400.3207 C23H44O5- 2 400.3194 3.27
  416.3189 C26H42NO3- 1 416.317 4.52
  417.3222 C26H43NO3- 1 417.3248 -6.41
  418.3318 C26H44NO3- 1 418.3327 -2.01
  482.2959 C26H44NO5S- 1 482.2946 2.66
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  79.9578 3572 48
  80.9656 1398.3 18
  94.9819 547.1 7
  106.9812 2973.3 40
  107.9831 131.6 1
  124.0075 3043 41
  196.1455 74.2 1
  245.1115 103.3 1
  329.282 121.9 1
  355.2403 135 1
  357.2764 108.4 1
  371.3175 102.1 1
  374.3065 172.5 2
  388.3269 281.3 3
  398.3071 261.6 3
  400.3207 99.1 1
  416.3189 177 2
  417.3222 170.9 2
  418.3318 360.1 4
  482.2959 73550.3 999
//