MassBank Record: RP001902



 L-Methionine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP001902
RECORD_TITLE: L-Methionine; LC-ESI-QTOF; MS2; CE: 20; 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 20 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: splash10-0fki-9400000000-103ca2cc7e18aabe73e4 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 48.0554 60 2 49.0282 42 1 52.0754 52 1 54.0496 56 1 55.0447 62 2 57.0325 734 25 58.0285 76 2 58.0523 110 3 64.0092 198 6 68.9798 36 1 70.9954 116 4 72.0023 324 11 74.023 28896 999 74.0595 21454 741 74.9895 1346 46 75.0257 1970 68 75.9615 48 1 77.0052 1250 43 77.0222 108 3 78.0079 50 1 78.985 82 2 84.0438 9856 340 85.0106 1200 41 85.0281 6994 241 87.0258 27332 944 89.0214 996 34 89.0414 380 13 90.0365 274 9 91.0211 510 17 101.0463 278 9 102.0547 16370 565 103.0582 764 26 104.0526 27832 962 105 978 33 105.0367 962 33 105.0556 1400 48 106.0036 86 2 115.0208 124 4 116.0252 64 2 133.0314 5116 176 150.0589 412 14 //