ACCESSION: MSBNK-RIKEN-PR100753
RECORD_TITLE: 2-Mercaptoethanesulfonic acid; 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$NAME: 2-Mercaptoethanesulfonic acid
CH$NAME: HS-CoM
CH$NAME: MESNA
CH$NAME: 2-Mercaptoethansulfonate
CH$NAME: Coenzyme M
CH$NAME: Mesnex
CH$NAME: Uromitexan
CH$NAME: Mitexan
CH$COMPOUND_CLASS: Organosulfonic acid
CH$FORMULA: C₂H₆O₃S₂
CH$EXACT_MASS: 141.97584
CH$SMILES: SCCS(O)(=O)=O
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$LINK: CHEMSPIDER 578
CH$LINK: KAPPAVIEW KPC00394
CH$LINK: KEGG C03576
CH$LINK: KNAPSACK C00000761
CH$LINK: PUBCHEM CID:598
CH$LINK: INCHIKEY ZNEWHQLOPFWXOF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8023264

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
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$FOCUSED_ION: PRECURSOR_M/Z 140.96804
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-9400000000-f69174f630c88b6e6c0b
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  79.9579 57.32 86
  80.9661 668.9 999
  140.9015 16.62 25
  140.9680 316.3 472
//