ACCESSION: MSBNK-RIKEN-PR100393
RECORD_TITLE: Cysteine S-sulfate; 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$NAME: S-Sulfocysteine
CH$NAME: Cys(SO3H)
CH$NAME: S-Sulphocysteine
CH$NAME: L-Cysteine-S-sulfate
CH$NAME: S-Sulfo-L-cysteine
CH$NAME: Cysteine Sulfate Thioester
CH$NAME: (R)-2-Amino-3-(sulfothio)propanoic Acid
CH$NAME: cysteinyl-S-sulfonate
CH$NAME: cysteine-S-sulfonate
CH$NAME: Cysteinyl-S-sulfonic acid
CH$NAME: Cysteine-S-Sulfonic Acid
CH$NAME: Cysteine S-sulfate
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₃H₇NO₅S₂
CH$EXACT_MASS: 200.97656
CH$SMILES: N[C@H](C(O)=O)CSS(O)(=O)=O
CH$IUPAC: InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
CH$LINK: CAS 1637-71-4
CH$LINK: CHEMSPIDER 102939
CH$LINK: KEGG C05824
CH$LINK: PUBCHEM CID:115015
CH$LINK: INCHIKEY NOKPBJYHPHHWAN-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID20167649

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 201.98437
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-4910000000-371af0521b2bd90215c3
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  74.0068 177.5 514
  120.0116 344.8 999
  201.9844 44.94 130
//