MassBank Record: PB000448



 Cystine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //