ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 5907
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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
//