ACCESSION: MSBNK-NAIST-KNA00253
RECORD_TITLE: L-(-)-Threonine; LC-ESI-ITFT; MS2; m/z:102.05; 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 4.732117 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 55.935863
MS$FOCUSED_ION: PRECURSOR_M/Z 102.05

PK$SPLASH: splash10-0a59-9000000000-c8320d0556dbe72049ca
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.935863 2130.215332 999
  56.883202 42.729446 20
  57.940384 18.452028 9
  58.893787 3.835305 2
  59.984810 16.498737 8
  60.937927 7.402824 3
  70.092842 3.284593 2
  73.870361 52.482231 25
  79.728287 1.542815 1
  81.520264 131.698547 62
  83.990677 1489.793091 699
  85.030235 23.021904 11
  90.399864 44.413593 21
  93.642044 4.449792 2
  100.541748 6.327734 3
  101.907990 50.002468 23
  146.415146 2.629484 1
//