ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 5907
CH$LINK: COMPTOX DTXSID5040548

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
//