ACCESSION: MSBNK-IPB_Halle-PB000448
RECORD_TITLE: Cystine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 260
COMMENT: CONFIDENCE confident structure

CH$NAME: Cystine
CH$NAME: 2-amino-3-(2-amino-3-hydroxy-3-oxopropyl)disulfanylpropanoic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C₆H₁₂N₂O₄S₂
CH$EXACT_MASS: 240.02385
CH$SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
CH$IUPAC: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
CH$LINK: INCHIKEY LEVWYRKDKASIDU-UHFFFAOYSA-N
CH$LINK: KEGG C00491
CH$LINK: PUBCHEM CID:595

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9200000000-bbc54abecad93085c207
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  41.039 46.032 3
  42.037 19.180 0
  43.056 54.038 4
  46.031 50.869 4
  47.993 107.575 9
  55.021 154.441 14
  55.057 209.480 19
  57.072 89.729 7
  58.997 129.591 11
  59.052 26.685 1
  62.931 28.520 1
  64.932 19.680 0
  67.057 69.215 5
  69.073 177.958 16
  70.031 19.013 0
  73.029 339.071 32
  74.017 10000.000 999
  75.018 75.553 6
  76.023 482.338 47
  77.042 15.678 0
  78.970 76.220 6
  79.057 51.036 4
  81.071 33.857 2
  83.087 38.360 2
  84.962 349.244 33
  86.992 206.478 19
  88.040 43.697 3
  91.057 42.863 3
  92.018 285.200 27
  93.073 43.530 3
  95.087 28.687 1
  97.104 12.175 0
  102.985 52.537 4
  105.003 250.509 24
  105.980 33.523 2
  107.089 11.675 0
  107.996 19.680 0
  120.012 2292.104 228
  121.016 22.516 1
  122.028 274.692 26
  151.986 45.032 3
//