ACCESSION: MSBNK-RIKEN_ReSpect-PS071208
RECORD_TITLE: Uromitexan, MESNA, HS-CoM, 2-Mercaptoethanesulfonic acid, Mitexan, 2-Mercaptoethansulfonate, Coenzyme M, Mesnex, 2-Mercaptoethanesulfonic acid solution; 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 Fluka, 63707.
COMMENT: PRIMe compound in-house ID S0107
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$NAME: Uromitexan
CH$NAME: MESNA
CH$NAME: HS-CoM
CH$NAME: 2-Mercaptoethanesulfonic acid
CH$NAME: Mitexan
CH$NAME: 2-Mercaptoethansulfonate
CH$NAME: Coenzyme M
CH$NAME: Mesnex
CH$NAME: 2-Mercaptoethanesulfonic acid solution
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Other
CH$FORMULA: C₂H₆O₃S₂
CH$EXACT_MASS: 142.197
CH$SMILES: C(CS(=O)(=O)O)S
CH$IUPAC: InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)
CH$LINK: CAS 3375-50-6
CH$LINK: KEGG C03576
CH$LINK: PUBCHEM CID:598
CH$LINK: INCHIKEY ZNEWHQLOPFWXOF-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 141.02

PK$SPLASH: splash10-001i-9100000000-37d09d185dac5ceb4edb
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  80.0 32181.0 420
  81.0 76597.0 999
  140.0 3381.0 44
  141.0 18051.0 235
//