MassBank Record: PB000447



 Cystine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000447
RECORD_TITLE: Cystine; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-7900000000-17b6b9fe3f119730262f PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 55.021 85.174 7 55.058 119.768 10 57.072 87.931 7 58.997 35.834 2 67.057 43.965 3 69.073 229.750 21 71.086 46.446 3 73.029 305.277 29 74.024 9784.583 977 75.025 66.982 5 76.023 336.839 32 78.970 54.440 4 79.056 26.738 1 81.073 50.305 4 83.087 93.444 8 84.962 369.365 35 86.993 109.431 9 88.040 182.615 17 90.056 11.439 0 92.018 470.527 46 93.072 53.613 4 95.087 41.622 3 97.103 75.389 6 102.984 70.290 6 105.003 341.800 33 105.982 49.341 3 107.995 71.943 6 120.012 10000.000 999 121.015 96.200 8 121.102 42.725 3 122.028 3090.260 308 136.974 181.788 17 151.984 1954.877 194 154.000 60.229 5 177.997 64.639 5 //