ACCESSION: MSBNK-RIKEN_ReSpect-PS015405
RECORD_TITLE: Uromitexan, Sodium 2-mercaptoethanesulfonate, MESNA, HS-CoM, 2-Mercaptoethanesulfonic acid, Mitexan, 2-Mercaptoethansulfonate, Coenzyme M, Mesnex; 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, M1511.
COMMENT: PRIMe compound in-house ID 154
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: Sodium 2-mercaptoethanesulfonate
CH$NAME: MESNA
CH$NAME: HS-CoM
CH$NAME: 2-Mercaptoethanesulfonic acid
CH$NAME: Mitexan
CH$NAME: 2-Mercaptoethansulfonate
CH$NAME: Coenzyme M
CH$NAME: Mesnex
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 CoA
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
CH$LINK: COMPTOX DTXSID8023264

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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 143.14

PK$SPLASH: splash10-0a4i-9000000000-d30546aff0a9d5533991
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
58.0 176961.0 999
//