ACCESSION: MSBNK-RIKEN_ReSpect-PT207120
RECORD_TITLE: Uromitexan, MESNA, HS-CoM, 2-Mercaptoethanesulfonic acid, Mitexan, 2-Mercaptoethansulfonate, Coenzyme M, Mesnex, 2-sulfanylethanesulfonic acid, 2-Mercaptoethanesulfonic acid solution; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

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$NAME: 2-sulfanylethanesulfonic acid
CH$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: INCHIKEY ZNEWHQLOPFWXOF-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 140.96804

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
  140.968 316.3 472
//