ACCESSION: MSBNK-NAIST-KNA00029
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
COMMENT: [Spectral] L-Threonine (exact mass = 119.05824) and L-Asparagine (exact mass = 132.05349) and L-Aspartate (exact mass = 133.03751) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.

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 4.698618 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 120.065376

PK$SPLASH: splash10-00di-0900000000-7f815594e8ba1c52e2a1
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  100.111848 144368.875000 4
  102.033748 66770.343750 2
  102.053024 20646.050781 1
  102.054776 2424941.500000 65
  102.056529 19440.812500 1
  103.057993 54109.781250 1
  110.019746 38941.003906 1
  111.020036 20243.644531 1
  116.034302 190706.453125 5
  119.684590 32110.730469 1
  119.938741 41692.429688 1
  119.996570 58380.535156 2
  120.023141 44786.488281 1
  120.042516 166676.734375 4
  120.045746 21703.859375 1
  120.046740 21600.742188 1
  120.047733 18906.074219 1
  120.049224 19405.250000 1
  120.049721 20929.390625 1
  120.051212 31552.148438 1
  120.052702 20212.003906 1
  120.053945 47822.632813 1
  120.056678 34936.640625 1
  120.057175 46770.781250 1
  120.058169 26152.503906 1
  120.059163 142714.484375 4
  120.060156 93931.515625 3
  120.061399 140930.468750 4
  120.062144 128662.945313 3
  120.063387 310938.906250 8
  120.065375 37413228.000000 999
  120.067114 239072.906250 6
  120.067611 330384.906250 9
  120.068357 138868.437500 4
  120.069351 138539.515625 4
  120.070593 89187.539063 2
  120.071339 109888.664063 3
  120.073327 36674.160156 1
  120.073824 27456.652344 1
  120.074570 31819.281250 1
  120.075564 24148.511719 1
  120.076309 40394.113281 1
  120.077055 50382.429688 1
  120.078546 23524.742188 1
  120.080037 27662.984375 1
  120.081032 21884.207031 1
  120.082026 20966.308594 1
  120.083517 23027.433594 1
  120.085257 21868.976563 1
  120.088240 166123.375000 4
  120.107879 50013.058594 1
  120.134238 65243.281250 2
  120.192458 49930.457031 1
  120.202912 21803.128906 1
  120.447980 28883.019531 1
  121.061799 29436.625000 1
  121.068592 1393058.875000 37
  122.069150 102094.343750 3
  126.021480 271937.281250 7
  129.126926 22528.082031 1
  130.007768 28866.007813 1
  132.065193 364086.875000 10
  133.058040 33727.035156 1
  133.060649 3217543.000000 86
  133.063258 28271.183594 1
  133.078916 25520.093750 1
  134.042190 31087.828125 1
  134.044535 3871128.500000 103
  134.047173 36107.687500 1
  134.063591 80871.843750 2
  134.986333 19254.535156 1
  135.047674 99777.312500 3
  137.132002 88982.445313 2
  139.981695 30183.054688 1
  141.958171 170067.218750 5
  149.022904 182678.125000 5
  151.096028 23702.375000 1
  155.142891 53865.886719 1
  158.002552 424255.656250 11
  158.960868 53360.035156 1
  163.132671 204871.703125 5
  167.033320 35062.199219 1
  170.095866 38847.500000 1
  171.137707 34731.707031 1
  171.149125 1649296.750000 44
  172.152025 72989.617188 2
  174.127584 541240.687500 14
  175.130548 20824.414063 1
  179.063200 65832.812500 2
  180.158490 19532.339844 1
  182.984796 322016.375000 9
  186.184385 31116.031250 1
  186.955984 78546.742188 2
  187.126060 241388.671875 6
  195.122625 21498.062500 1
  199.028604 24712.964844 1
  199.179842 210350.484375 6
  199.987228 22152.402344 1
  219.989295 18824.886719 1
  223.063237 359294.656250 10
  224.062086 20405.253906 1
  233.173293 30820.519531 1
  245.080111 850520.437500 23
  246.082536 18785.738281 1
  258.074644 31694.121094 1
  259.058666 48476.937500 1
  270.154019 23888.933594 1
  277.199902 21233.898438 1
  279.157671 49070.375000 1
  282.189845 58269.968750 2
  282.220291 32249.457031 1
  352.230996 41575.542969 1
  391.282894 2040237.875000 54
  392.286254 377018.218750 10
  396.256577 23970.781250 1
  413.263556 22611.410156 1
  426.356690 47493.621094 1
  436.339497 191667.156250 5
  437.343196 36640.656250 1
  464.370027 26223.109375 1
  478.351212 22148.683594 1
  510.341233 1158848.500000 31
  511.344429 191430.140625 5
  512.346204 28514.816406 1
  523.334325 31933.160156 1
//