MassBank Record: PR100848



 Cysteine S-sulfate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100848
RECORD_TITLE: Cysteine S-sulfate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., 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
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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$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 CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 199.96877 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-008j-7900000000-71cc4905c12f99250ba2 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 74.0082 242.2 543 79.9581 35.69 80 80.9660 445.5 999 112.9376 113.5 255 120.0123 160.3 359 136.0072 325.2 729 199.9688 316.1 709 //