ACCESSION: MSBNK-RIKEN-PR100200
RECORD_TITLE: Taurine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Taurine
CH$NAME: O-Due
CH$NAME: 2-Aminoethanesulfonic Acid
CH$NAME: 2-Sulfoethylamine
CH$NAME: Tauphon
CH$COMPOUND_CLASS: Organosulfonic acid
CH$FORMULA: C₂H₇NO₃S
CH$EXACT_MASS: 125.01466
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: CHEMSPIDER 1091
CH$LINK: KEGG C00245
CH$LINK: PUBCHEM CID:1123
CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021304

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 126.02246
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900000000-56d319e5898af6d405d5
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  84.9396 13.19 97
  108.0122 55.89 411
  126.0225 135.7 999
//