ACCESSION: MSBNK-NAIST-KNA00352
RECORD_TITLE: L-Asparagine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
CH$NAME: L-Asparagine
CH$NAME: 2-Aminosuccinamic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H8N2O3
CH$EXACT_MASS: 132.05349
CH$SMILES: NC(=O)C[C@@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS
70-47-3
CH$LINK: CHEBI
17196
CH$LINK: KEGG
C00152
CH$LINK: KNAPSACK
C00001341
CH$LINK: NIKKAJI
J9.178B
CH$LINK: PUBCHEM 3452
CH$LINK: INCHIKEY
DCXYFEDJOCDNAF-REOHCLBHSA-N
CH$LINK: COMPTOX
DTXSID10883220
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.590873 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 133.060516
PK$SPLASH: splash10-001i-0900000000-e8f1b76eda58e7822602
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
100.111848 104854.968750 3
102.033553 63729.753906 2
102.054776 636446.125000 17
110.019746 49169.238281 1
111.019815 28511.505859 1
116.034066 232795.453125 6
120.065375 138092.546875 4
130.008048 29832.880859 1
132.616743 29970.826172 1
132.911179 41726.433594 1
132.980379 58682.078125 2
133.010798 51226.351563 1
133.033691 138047.437500 4
133.043546 27728.771484 1
133.044705 24110.955078 1
133.046154 25717.666016 1
133.047024 36103.414063 1
133.048184 48367.281250 1
133.049053 27929.402344 1
133.049923 25875.611328 1
133.050792 50831.949219 1
133.051952 39979.906250 1
133.052822 56897.238281 2
133.053691 67946.226563 2
133.054561 39414.320313 1
133.055431 127844.703125 3
133.058040 447827.093750 12
133.060649 37116172.000000 999
133.062389 340843.531250 9
133.063258 451773.187500 12
133.064418 99145.492188 3
133.065288 113826.734375 3
133.066158 81779.031250 2
133.067317 67365.710938 2
133.067897 68462.609375 2
133.069637 44603.031250 1
133.070797 46131.601563 1
133.071377 23550.945313 1
133.072536 52778.695313 1
133.073696 50732.292969 1
133.076016 33977.851563 1
133.077176 33535.511719 1
133.087325 146824.687500 4
133.110238 55656.687500 1
133.140702 65727.859375 2
133.210081 46878.847656 1
133.506787 30529.935547 1
134.057434 102091.406250 3
134.063591 1446398.125000 39
135.064276 104104.171875 3
137.132002 32103.248047 1
139.981695 37161.984375 1
141.958171 216221.437500 6
149.022904 174530.765625 5
155.142526 36977.281250 1
156.076374 60327.089844 2
158.002552 608548.812500 16
158.096003 21150.107422 1
158.960868 44225.468750 1
163.132278 111020.109375 3
167.012526 19146.396484 1
170.095866 60834.121094 2
171.138130 25116.128906 1
171.149125 1162276.250000 31
172.152025 46634.343750 1
174.127584 459191.062500 12
175.130548 23265.214844 1
179.063200 79687.125000 2
182.984796 356596.031250 10
186.955501 25775.681641 1
187.126060 204900.859375 6
190.992536 22362.263672 1
199.028604 23417.337891 1
199.179842 106744.734375 3
200.075399 62902.351563 2
203.023543 71259.609375 2
223.063237 87379.742188 2
232.984426 44176.054688 1
241.029941 28232.353516 1
265.114529 1543071.375000 42
266.116166 39983.570313 1
277.199902 19818.785156 1
289.070615 41367.449219 1
298.095716 29952.156250 1
319.031576 45774.667969 1
391.282894 535121.437500 14
392.286254 84734.429688 2
399.143313 125284.562500 3
421.122488 29206.144531 1
426.355027 20821.755859 1
436.339497 24521.960938 1
451.085243 39040.441406 1
523.336586 333595.843750 9
524.337539 59819.410156 2
//
