ACCESSION: MSBNK-NAIST-KNA00648
RECORD_TITLE: L-(-)-Threonine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, 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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 4.751228 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 118.051247
PK$SPLASH: splash10-02t9-0692210000-0bc37a3845f5812449b6
PK$NUM_PEAK: 563
PK$PEAK: m/z int. rel.int.
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101.625098 865.883484 2
101.956886 893.893005 2
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118.047020 6022.658203 14
118.049201 10429.615234 25
118.049928 2983.459717 7
118.051140 421418.781250 999
118.053563 10506.975586 25
118.055259 5119.882813 12
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1487.865651 1279.442139 3
//
