ACCESSION: MSBNK-NAIST-KNA00252
RECORD_TITLE: L-(-)-Threonine; LC-ESI-ITFT; MS; 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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 4.721038 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 120.065422

PK$SPLASH: splash10-00di-0900000000-071b61d3ea723715c1c1
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  100.112037 121655.500000 3
  102.033943 83999.164063 2
  102.051466 21238.554688 1
  102.053218 50277.730469 1
  102.054776 3028268.250000 74
  102.056139 47094.773438 1
  102.056529 36076.265625 1
  103.057993 96340.632813 2
  110.019746 63703.050781 2
  111.020036 26100.673828 1
  114.060640 43671.808594 1
  119.684590 36677.539063 1
  119.934275 39700.199219 1
  119.956110 23439.412109 1
  119.996570 69374.812500 2
  120.021651 56934.750000 1
  120.037796 24093.250000 1
  120.040777 21684.087891 1
  120.042516 191064.796875 5
  120.047733 24225.238281 1
  120.050715 22294.041016 1
  120.052205 27323.322266 1
  120.053199 26474.128906 1
  120.053696 29238.619141 1
  120.054193 22452.628906 1
  120.054690 26502.033203 1
  120.056181 29347.419922 1
  120.056926 62522.757813 2
  120.057672 51507.011719 1
  120.058169 34409.875000 1
  120.059163 110153.500000 3
  120.061150 258167.828125 6
  120.063387 605368.062500 15
  120.065375 41024404.000000 999
  120.067114 585743.125000 14
  120.067611 454059.093750 11
  120.068854 158987.703125 4
  120.069599 235408.515625 6
  120.070842 53925.652344 1
  120.072084 105294.429688 3
  120.072830 29887.380859 1
  120.073824 75646.140625 2
  120.075067 22601.136719 1
  120.075564 24680.558594 1
  120.076309 31598.429688 1
  120.077055 27712.738281 1
  120.078049 34136.855469 1
  120.079292 24475.607422 1
  120.080286 21667.767578 1
  120.081777 20885.787109 1
  120.088488 191300.125000 5
  120.092963 21340.238281 1
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  120.134238 75368.796875 2
  120.174789 25683.123047 1
  120.196938 46133.664063 1
  120.447980 32535.078125 1
  121.061799 26078.802734 1
  121.066579 21515.550781 1
  121.068592 1570123.750000 38
  121.070102 22187.902344 1
  122.069150 143894.906250 4
  129.126926 21073.353516 1
  137.132002 53605.554688 1
  139.981695 36136.531250 1
  141.958171 193169.109375 5
  149.023248 176605.437500 4
  155.142526 22131.039063 1
  158.002552 383164.406250 9
  158.096003 35950.105469 1
  158.960868 40553.390625 1
  163.132671 140095.578125 3
  171.137707 21206.216797 1
  171.149125 1365534.125000 33
  172.152025 38832.148438 1
  174.127584 459870.562500 11
  179.063200 61543.019531 1
  182.985263 329479.625000 8
  186.955501 27387.835938 1
  187.126060 263735.250000 6
  199.179842 96757.570313 2
  219.989295 31223.925781 1
  223.063237 112939.593750 3
  227.112796 22320.017578 1
  233.173966 22191.111328 1
  239.123051 38092.593750 1
  279.158552 33271.238281 1
  282.189845 37088.324219 1
  282.220291 24807.666016 1
  352.230996 26864.933594 1
  391.284356 971405.750000 24
  392.286254 167794.781250 4
  396.256577 21998.257813 1
  412.099685 44482.531250 1
  426.356690 20875.244141 1
  436.341219 124567.312500 3
  437.343196 28823.740234 1
  510.341233 711528.625000 17
  511.344429 123989.093750 3
//