ACCESSION: MSBNK-Antwerp_Univ-METOX_N105826_B8BB
RECORD_TITLE: Lithocholyltaurine; LC-ESI-QTOF; MS2; CE: 20eV; 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 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1682
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.142 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$FOCUSED_ION: BASE_PEAK 482.2954
MS$FOCUSED_ION: PRECURSOR_M/Z 482.2946
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 293834
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-d7c927cf085e10e8e297
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.9573 O3S- 1 79.9574 -0.39
80.9636 HO3S- 1 80.9652 -19.56
124.0069 C2H6NO3S- 2 124.0074 -4
234.9854 C14H3O2S- 2 234.9859 -2.28
284.9772 C21HS- 3 284.9804 -11.35
323.1501 C20H21NO3- 4 323.1527 -7.9
335.2531 C17H37NO3S- 3 335.25 9.22
375.294 C21H43O3S- 4 375.2938 0.47
386.3028 C22H42O5- 5 386.3038 -2.64
402.0434 C22H12NO5S- 4 402.0442 -1.89
482.2955 C26H44NO5S- 1 482.2946 1.92
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
79.9573 556.9 12
80.9636 96.3 2
124.0069 59.2 1
234.9854 168.4 3
284.9772 110.3 2
323.1501 66 1
335.2531 50.3 1
375.294 152.2 3
386.3028 82.7 1
402.0434 51.6 1
482.2955 43783.2 999
//
