ACCESSION: MSBNK-IPB_Halle-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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
//