ACCESSION: MSBNK-NAIST-KNA00080
RECORD_TITLE: L-Methionine; LC-ESI-ITFT; MS2; m/z:150.06; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: L-Methionine
CH$NAME: Methionine
CH$NAME: L-2-Amino-4methylthiobutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₁NO₂S
CH$EXACT_MASS: 149.05105
CH$SMILES: N[C@@H](CCSC)C(O)=O
CH$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: KNAPSACK C00001379
CH$LINK: NIKKAJI J9.174J
CH$LINK: PUBCHEM 3373
CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID5040548

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.505800 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 133.009399
MS$FOCUSED_ION: PRECURSOR_M/Z 150.06

PK$SPLASH: splash10-001i-0900000000-88dc2bebb198eea550ef
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  55.956654 16266.025391 21
  73.986130 710.820251 1
  101.995285 16707.363281 21
  104.001801 308714.062500 394
  133.009399 783509.875000 999
//