ACCESSION: MSBNK-NAIST-KNA00255
RECORD_TITLE: L-(-)-Threonine; LC-ESI-ITFT; MS2; m/z:121.07; 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$NAME: L-Threonine
CH$NAME: 2-Amino-3-hydroxybutyric acid
CH$NAME: L-(-)-Threonine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₉NO₃
CH$EXACT_MASS: 119.05824
CH$SMILES: [H]C(C)(O)C([H])(N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
CH$LINK: CAS 72-19-5
CH$LINK: CHEBI 16857
CH$LINK: KEGG C00188
CH$LINK: KNAPSACK C00001394
CH$LINK: NIKKAJI J21.883I
CH$LINK: PUBCHEM 3488
CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N
CH$LINK: COMPTOX DTXSID2046412

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 4.736683 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 103.059875
MS$FOCUSED_ION: PRECURSOR_M/Z 121.07

PK$SPLASH: splash10-0ufr-8900000000-c9804e2bfc51ec0e8593
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  56.039070 2.162596 2
  56.932781 4.803086 4
  73.979370 276.972565 254
  75.078888 733.807068 673
  84.984283 2.166733 2
  103.059875 1088.924438 999
//