ACCESSION: MSBNK-IPB_Halle-PB000443
RECORD_TITLE: Methionine; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-08fr-9000000000-56a9aa89915835ec0897
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  44.980 146.915 13
  56.051 9257.332 924
  58.996 120.518 11
  61.012 10000.000 999
  74.024 1072.721 106
  84.045 332.943 32
  85.027 239.688 22
  87.027 846.809 83
  102.056 356.401 34
  104.055 367.673 35
  133.033 174.275 16
//