ACCESSION: MSBNK-IPB_Halle-PB000446
RECORD_TITLE: Cystine; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0uk9-0910000000-283df2d1c0bf1d91f325
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.073 50.369 4
  69.073 88.328 7
  71.087 45.922 3
  73.029 37.428 2
  74.025 1348.340 133
  83.087 71.604 6
  84.962 164.378 15
  88.040 135.577 12
  90.056 76.648 6
  97.104 81.360 7
  111.118 42.140 3
  120.012 4791.392 478
  121.015 38.623 2
  121.103 42.936 3
  122.028 3389.697 337
  136.972 94.831 8
  137.038 72.666 6
  139.113 43.268 3
  151.984 10000.000 999
  152.986 95.760 8
  154.000 739.271 72
  178.000 353.310 34
  195.025 950.368 94
  205.993 69.414 5
  224.004 130.733 12
  241.031 2338.193 232
//