MassBank Record: RP001901



 L-Methionine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP001901
RECORD_TITLE: L-Methionine; LC-ESI-QTOF; MS2; CE: 10; 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 10 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: splash10-0udi-0900000000-7739b5e1721763636a0a PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 74.023 3260 17 74.0595 8816 46 74.989 282 1 75.0257 434 2 84.044 2536 13 85.0282 1256 6 87.026 3560 18 89.0215 192 1 102.0549 29366 154 103.0581 1136 5 104.0527 189308 999 105.0359 742 3 107.0524 420 2 133.0318 36896 194 150.0582 50106 264 153.0572 332 1 //