MassBank Record: RP001903



 L-Methionine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP001903
RECORD_TITLE: L-Methionine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 19

CH$NAME: L-Methionine CH$NAME: (2S)-2-amino-4-methylsulfanylbutanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C5H11NO2S CH$EXACT_MASS: 149.05105 CH$SMILES: CSCC[C@@H](C(=O)O)N CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 CH$LINK: CAS 63-68-3 CH$LINK: CHEBI 16643 CH$LINK: KEGG C00073 CH$LINK: PUBCHEM CID:6137 CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N CH$LINK: CHEMSPIDER 5907
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.698 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 104.0526 MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-00di-9000000000-bb295ff584d825fa0e3f PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 53.029 94 20 54.0333 144 31 57.0333 72 15 59.9902 88 19 60.0677 50 11 64.0086 76 16 66.034 42 9 67.0416 50 11 68.0247 66 14 70.9944 2216 491 74.0231 4502 999 74.0598 238 52 74.9899 284 63 75.0009 54 11 77.0061 180 39 84.0445 648 143 85.0278 162 35 86.9897 80 17 87.0256 834 185 102.0545 272 60 104.0527 118 26 //