MassBank Record: PB000446



 Cystine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //