MassBank Record: MSBNK-IPB_Halle-PB000443
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
//