ACCESSION: MSBNK-Keio_Univ-KO002607
RECORD_TITLE: Cysteine S-sulfate; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-000i-2920000000-a83035ef61c648fd9a37
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  70.900 202970.5 73
  72.800 861387.0 309
  95.300 9901.0 4
  102.000 19802.0 7
  105.000 24752.5 9
  109.100 19802.0 7
  110.900 24752.5 9
  113.300 886139.5 318
  126.000 34653.5 12
  134.900 14851.5 5
  142.000 14851.5 5
  152.200 84158.5 30
  153.000 54455.5 20
  167.200 321782.5 116
  170.400 168317.0 60
  184.400 74257.5 27
  185.400 2782181.0 999
  202.200 1094060.5 393
//