ACCESSION: MSBNK-Keio_Univ-KO000527
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 200
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0089-9200000000-a3bb8e3eaa57447953e8
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  33.300 292079.5 9
  46.300 14851.5 1
  48.700 29703.0 1
  57.100 39604.0 1
  58.800 39604.0 1
  72.100 841585.0 26
  74.100 17886156.5 561
  75.100 534654.0 17
  79.800 643565.0 20
  81.100 31841616.0 999
  85.800 321782.5 10
  86.500 59406.0 2
  95.500 59406.0 2
  96.000 183168.5 6
  102.700 183168.5 6
  112.900 6559412.5 206
  118.000 24752.5 1
  120.000 7376245.0 231
  121.700 103960.5 3
  131.100 69307.0 2
  135.900 2376240.0 75
  139.200 39604.0 1
  200.300 103960.5 3
//