ACCESSION: MSBNK-NAIST-KNA00301
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 5.546192 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 132.950836
MS$FOCUSED_ION: PRECURSOR_M/Z 150.06

PK$SPLASH: splash10-001i-0900000000-6e24a8df417e5f3db58c
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  56.070614 22211.306641 18
  61.009655 1124.802734 1
  74.063255 1597.531372 1
  102.084381 22080.326172 18
  103.969437 486493.562500 398
  132.950836 1220990.750000 999
//