MassBank Record: PB000441

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Methionine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PB000441
RECORD_TITLE: Methionine; LC-ESI-QTOF; MS2; CE:15 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
CH$LINK: COMPTOX DTXSID9020821

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-1900000000-83702a37901ca71b058c
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  56.051 2555.826 254
  61.012 474.891 46
  74.060 248.884 23
  102.056 1695.451 168
  104.054 10000.000 999
  133.033 6680.047 667
  150.058 4239.102 422
//