ACCESSION: MSBNK-Antwerp_Univ-METOX_P101002_EF88
RECORD_TITLE: TAURINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.10
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 1010

CH$NAME: TAURINE
CH$NAME: 2-aminoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂H₇NO₃S
CH$EXACT_MASS: 125.0147
CH$SMILES: NCCS(O)(=O)=O
CH$IUPAC: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
CH$LINK: CAS 107-35-7
CH$LINK: CHEBI 15891
CH$LINK: KEGG D00047
CH$LINK: PUBCHEM CID:1123
CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1091
CH$LINK: COMPTOX DTXSID3021304

AC$INSTRUMENT: Agilent 6530 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 126.0219
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 49061
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 3.4.0

PK$SPLASH: splash10-0006-9000000000-6c92f5bd1de8b17ca5f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.0498 C2H6N+ 1 44.0495 7.29
  46.0655 C2H8N+ 1 46.0651 8.38
  64.9695 HO2S+ 1 64.9692 4.28
  80.0459 C2H8O3+ 1 80.0468 -11.09
  108.0095 C2H6NO2S+ 1 108.0114 -17.1
  108.9932 C2H5O3S+ 1 108.9954 -20.4
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  44.0498 4072.5 999
  46.0655 28.1 6
  64.9695 442 108
  80.0459 47.1 11
  108.0095 75.6 18
  108.9932 66.2 16
//