ACCESSION: MSBNK-Keio_Univ-KO008904
RECORD_TITLE: Cysteine S-sulfate; LC-ESI-IT; MS3; m/z: 202/120; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C127
COMMENT: [MS2] KO008902

CH$NAME: Cysteine S-sulfate
CH$NAME: S-Sulfo-L-cysteine
CH$COMPOUND_CLASS: N/A
CH$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$LINK: KEGG C05824
CH$LINK: PUBCHEM 8119
CH$LINK: INCHIKEY NOKPBJYHPHHWAN-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID20167649

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 202/120
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00dl-9000000000-5c9af3cf8ac1dc2657f0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.2 21.77 16
  73.1 30.07 22
  74.1 1379.61 999
  75.1 3.46 3
  82.5 13.38 10
  85.5 0.92 1
  92.1 711.75 515
  93.9 10.45 8
  102.0 5.08 4
  103.1 29.37 21
  114.0 9.69 7
  120.0 44.83 32
  133.0 5.00 4
  135.9 2.62 2
//