ACCESSION: MSBNK-RIKEN_ReSpect-PS034703
RECORD_TITLE: Taurine, 2-Aminoethanesulfonic Acid, O-Due, 2-Sulfoethylamine, Tauphon; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, T0625.
COMMENT: PRIMe compound in-house ID 347
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Taurine
CH$NAME: 2-Aminoethanesulfonic Acid
CH$NAME: O-Due
CH$NAME: 2-Sulfoethylamine
CH$NAME: Tauphon
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Taurine
CH$FORMULA: C₂H₇NO₃S
CH$EXACT_MASS: 125.147
CH$SMILES: C(CS(=O)(=O)O)N
CH$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: KEGG C00245
CH$LINK: PUBCHEM CID:1123
CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 126.05

PK$SPLASH: splash10-0006-9000000000-7af32bb5ee84ebfd61dd
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  30.0 4705.0 69
  43.0 31479.0 461
  44.0 68156.0 999
  86.0 5565.0 82
  123.0 4722.0 69
  125.0 4661.0 68
//