MassBank Record: KNA00648



 L-(-)-Threonine; LC-ESI-ITFT; MS; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00648
RECORD_TITLE: L-(-)-Threonine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.19, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, 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$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N
AC$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 0.1%formate-water / 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. 101.312071 732.613098 2 101.625098 865.883484 2 101.956886 893.893005 2 103.899884 780.940125 2 103.920296 3907.056152 9 104.763414 840.940002 2 104.928110 911.069153 2 105.867051 766.933044 2 105.936028 744.346741 2 106.289996 959.037048 2 107.742352 843.897278 2 108.575627 734.126892 2 110.072189 1628.365723 4 110.767098 771.282166 2 111.496184 832.849548 2 112.013344 756.157410 2 112.985648 40930.851563 97 114.511872 880.707092 2 114.951389 3410.107178 8 115.148632 786.642517 2 115.585720 830.261047 2 118.028848 1509.563477 4 118.045082 2192.969482 5 118.047020 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 12 118.057440 1019.778137 2 118.073680 1717.011719 4 118.118294 1159.807129 3 118.882333 881.980652 2 119.054189 7456.057129 18 120.054916 1179.172119 3 120.163098 790.531189 2 120.612805 935.769958 2 123.951717 1846.166016 4 127.273463 781.008362 2 127.352440 771.651184 2 127.469549 914.744202 2 127.980077 4750.037598 11 129.608777 897.444275 2 129.770338 949.345276 2 130.075868 881.330017 2 131.506923 777.634460 2 131.681182 804.045471 2 132.342281 1037.493652 2 133.318434 791.762146 2 134.047025 1081.893066 3 134.684394 757.112854 2 134.924506 812.263855 2 137.687689 731.191956 2 139.006887 5814.442383 14 139.583365 853.792175 2 140.114541 956.005676 2 140.966957 2880.023926 7 144.024569 3571.786133 8 145.232201 750.637756 2 145.890482 2998.672119 7 145.978413 778.769714 2 146.965735 1554.002930 4 147.236068 874.795227 2 148.952461 1749.867432 4 150.718268 839.973328 2 151.982923 3068.585693 7 153.998562 719.670959 2 154.027451 4535.770508 11 154.062128 979.912781 2 154.947088 5344.126953 13 154.959478 1244.768555 3 155.240480 762.446594 2 156.024370 2085.812012 5 156.894379 2081.304932 5 158.030720 2102.119141 5 158.357012 728.319885 2 158.925916 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