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
//
