ACCESSION: MSBNK-Keio_Univ-KO008902
RECORD_TITLE: Cysteine S-sulfate; LC-ESI-IT; MS2; m/z: 202; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

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

PK$SPLASH: splash10-00di-0900000000-2559970f9a82cda00e28
PK$ANNOTATION: m/z struct. num formula mass
  156.0 1 1 C2H6NO3S2 155.97891
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  58.3 1.54 1
  59.2 23.43 1
  62.3 1.43 1
  71.1 3.64 1
  72.2 21.04 1
  73.0 1.96 1
  74.1 876.60 32
  76.1 75.40 3
  76.8 4.82 1
  81.1 9.89 1
  83.1 46.86 2
  84.2 15.97 1
  85.1 1.39 1
  87.0 13.32 1
  88.1 15.04 1
  89.2 24.64 1
  92.1 245.16 9
  96.1 12.14 1
  97.1 5.57 1
  100.0 56.36 2
  101.1 8.18 1
  102.0 9.14 1
  103.1 19.18 1
  105.0 96.61 4
  107.1 4.50 1
  108.9 2.32 1
  110.1 9.46 1
  112.2 2.61 1
  114.1 58.40 2
  115.0 13.86 1
  116.0 7.07 1
  117.1 11.32 1
  119.4 32.07 1
  120.0 27524.09 999
  121.2 61.47 2
  122.0 8560.03 311
  122.9 21.47 1
  123.9 9.04 1
  125.0 31.43 1
  126.0 1.36 1
  127.9 25.36 1
  129.1 2.39 1
  129.9 8.39 1
  135.1 16.32 1
  136.0 7.11 1
  138.0 41.25 1
  138.9 3.14 1
  140.0 19.43 1
  141.1 1.36 1
  142.0 425.97 15
  143.0 7.96 1
  143.9 1195.02 43
  144.9 13.39 1
  146.1 25.43 1
  149.0 5.21 1
  152.1 3.04 1
  153.1 21.82 1
  153.9 86.94 3
  155.0 56.79 2
  156.0 1164.13 42
  158.2 12.29 1
  158.9 5.07 1
  160.1 67.75 2
  161.9 123.58 4
  162.7 5.14 1
  163.7 5.18 1
  166.2 7.97 1
  167.1 47.72 2
  169.0 17.54 1
  170.1 51.22 2
  171.0 24.93 1
  172.0 17.11 1
  174.1 42.22 2
  174.9 5.21 1
  176.6 5.25 1
  180.9 3.68 1
  182.0 8.86 1
  183.0 114.15 4
  184.1 208.27 8
  185.0 520.90 19
  186.0 17.07 1
  187.1 47.72 2
  187.9 25.00 1
  188.9 10.93 1
  199.9 1.68 1
  200.9 33.57 1
  202.1 123.69 4
  203.1 376.67 14
  204.0 74.47 3
  205.0 5.82 1
  205.9 14.25 1
  207.0 12.11 1
  208.5 18.14 1
  209.8 14.00 1
  215.0 15.36 1
  219.0 13.79 1
  220.0 14.04 1
  221.0 12.29 1
  222.2 1.25 1
  224.0 19.89 1
  230.9 3.39 1
  244.9 4.54 1
//