MassBank Record: PB000442



 Methionine; 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: PB000442
RECORD_TITLE: Methionine; 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: 259
COMMENT: CONFIDENCE: confident structure

CH$NAME: Methionine CH$NAME: 2-amino-4-methylsulfanylbutanoic acid CH$COMPOUND_CLASS: Natural Product; amino acid CH$FORMULA: C5H11NO2S CH$EXACT_MASS: 149.05105 CH$SMILES: CSCCC(C(=O)O)N CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N CH$LINK: KEGG C00073 CH$LINK: PUBCHEM CID:876
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: splash10-0zfr-9800000000-9f63601c65b44c2e05da PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 56.051 10000.000 999 61.012 4386.144 437 74.060 797.180 78 84.045 421.276 41 85.029 328.632 31 87.027 1070.069 106 102.056 2456.457 244 104.055 7997.174 798 133.033 4378.210 436 150.054 655.364 64 //