ACCESSION: MSBNK-Keio_Univ-KO002609
RECORD_TITLE: Cysteine S-sulfate; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C127

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 SID:8119
CH$LINK: INCHIKEY NOKPBJYHPHHWAN-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID20167649

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 202
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9400000000-71eeb5da966b7cb488aa
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  42.800 24752.5 70
  54.800 79208.0 225
  57.100 153465.5 436
  58.900 14851.5 42
  69.000 69307.0 197
  71.300 133663.5 380
  72.800 351485.5 999
  77.100 14851.5 42
  81.000 54455.5 155
  81.400 14851.5 42
  83.200 108911.0 310
  85.100 24752.5 70
  91.800 14851.5 42
  105.400 14851.5 42
  107.400 34653.5 98
  109.500 29703.0 84
  111.100 29703.0 84
  121.500 54455.5 155
  123.000 14851.5 42
  149.300 24752.5 70
  157.400 19802.0 56
  166.900 29703.0 84
  170.300 89109.0 253
  174.100 178218.0 507
//