ACCESSION: MSBNK-NAIST-KNA00380
RECORD_TITLE: L-Aspartic acid; 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$NAME: L-Aspartate
CH$NAME: L-Aspartic acid
CH$NAME: 2-Aminosuccinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H7NO4
CH$EXACT_MASS: 133.03751
CH$SMILES: OC(=O)CC(N)C(O)=O
CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS
56-84-8
CH$LINK: CHEBI
17053
CH$LINK: KEGG
C00049
CH$LINK: KNAPSACK
C00001342
CH$LINK: NIKKAJI
J9.169C
CH$LINK: PUBCHEM 3351
CH$LINK: INCHIKEY
CKLJMWTZIZZHCS-REOHCLBHSA-N
CH$LINK: COMPTOX
DTXSID7022621
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 4.742720 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 134.044678
PK$SPLASH: splash10-001i-0900000000-626a8d6f1d0b75597c5b
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
100.111848 181041.343750 14
101.095891 21414.541016 2
102.033748 137934.031250 11
106.047993 8757.103516 1
106.049643 535291.687500 41
106.051087 6649.758301 1
106.051500 8622.110352 1
107.069996 11153.354492 1
110.019746 109907.062500 9
111.020036 40820.140625 3
112.017904 9391.799805 1
113.963604 50364.664063 4
116.032177 14714.275391 1
116.034066 938957.187500 73
116.036190 14333.333984 1
117.037289 21105.466797 2
120.065375 20904.041016 2
122.963861 17888.732422 1
123.055343 7188.418457 1
125.986214 22901.529297 2
128.106983 21557.140625 2
129.127480 29206.992188 2
130.008048 38011.511719 3
130.492108 27638.724609 2
133.080075 14857.048828 1
133.595701 10780.373047 1
133.892819 16020.225586 1
133.963666 20863.562500 2
133.994130 16576.806641 1
134.017570 50831.328125 4
134.021087 8358.841797 1
134.023725 7810.058105 1
134.026655 9604.814453 1
134.028121 8119.384277 1
134.029000 8255.787109 1
134.030172 11056.148438 1
134.031345 10288.377930 1
134.032810 9104.958008 1
134.033690 12310.694336 1
134.034569 11765.808594 1
134.036328 25510.111328 2
134.037207 27271.460938 2
134.038379 28683.253906 2
134.039552 47343.187500 4
134.042190 199669.687500 15
134.044535 12908377.000000 999
134.046587 144570.171875 11
134.047466 184010.921875 14
134.048639 20233.937500 2
134.049225 43278.253906 3
134.050398 43941.812500 3
134.051571 30831.171875 2
134.053329 29128.201172 2
134.054502 13554.288086 1
134.056261 12607.896484 1
134.056848 10769.555664 1
134.058020 11196.786133 1
134.059486 12243.573242 1
134.060952 8839.434570 1
134.062125 9543.324219 1
134.063298 8146.992676 1
134.066230 7306.399414 1
134.068282 6764.898926 1
134.071801 47786.746094 4
134.095262 15563.888672 1
134.125771 21704.539063 2
134.196509 18920.716797 1
134.495929 10930.238281 1
134.986037 8094.437988 1
135.041152 13758.564453 1
135.045302 6615.795410 1
135.047674 477197.187500 37
135.050638 6623.864258 1
136.048327 52345.488281 4
137.132002 105587.726563 8
139.982008 93743.281250 7
141.958490 302669.312500 23
143.039341 8094.191895 1
149.023248 301869.156250 23
149.966122 7952.603027 1
150.026151 7400.153320 1
151.035005 9387.838867 1
151.096379 20953.582031 2
154.990068 29433.558594 2
155.142891 81133.570313 6
157.999551 8507.401367 1
158.002927 537236.250000 42
158.096003 60311.800781 5
158.961247 118551.023438 9
159.005926 9814.696289 1
159.968813 6584.861328 1
162.997765 20195.017578 2
163.132671 285267.406250 22
164.136124 6881.011719 1
167.012526 28236.675781 2
167.033727 37461.355469 3
167.976768 17515.824219 1
170.096285 105285.906250 8
171.138130 45571.449219 4
171.145742 17783.320313 1
171.149125 1382468.250000 107
171.152932 17487.128906 1
172.152452 100635.742188 8
173.078147 10920.943359 1
174.124112 6937.574219 1
174.127584 554476.875000 43
174.131490 7264.098145 1
175.089406 20473.484375 2
175.130548 34211.671875 3
176.012896 8814.924805 1
178.035287 10778.022461 1
179.063653 128671.921875 10
180.158947 18108.255859 1
180.989441 8781.871094 1
182.985263 509697.062500 39
183.988035 9132.292969 1
185.114144 16502.314453 1
186.184865 21133.097656 2
186.955984 79988.789063 6
187.126060 484402.156250 37
188.128987 18146.591797 1
190.992536 60021.519531 5
194.116962 11785.757813 1
195.122110 32264.765625 2
199.029134 25692.843750 2
199.180373 205013.312500 16
199.987228 17343.691406 1
200.182886 8992.210938 1
204.007907 7090.075195 1
207.984401 16463.519531 1
208.190213 28518.027344 2
216.206580 10114.814453 1
217.104082 9750.377930 1
220.111375 54098.136719 4
222.111688 8712.232422 1
223.063237 168548.406250 13
224.062720 12821.238281 1
224.127351 9602.215820 1
225.059369 7352.089844 1
226.158371 8325.474609 1
227.981570 9561.824219 1
228.231451 11958.810547 1
233.173966 64451.140625 5
264.130698 6739.407715 1
267.081439 9980.610352 1
277.199902 14983.441406 1
279.158552 55331.230469 4
280.161171 7176.362305 1
282.220291 35780.742188 3
283.223259 7025.339844 1
294.226753 7242.306152 1
296.169567 18208.636719 1
299.181639 11769.161133 1
316.077274 7450.179199 1
320.999557 7036.251465 1
322.256836 11846.053711 1
343.208159 8177.021973 1
366.210251 14972.249023 1
366.283065 8058.087402 1
391.271198 7966.652832 1
391.284356 1008708.875000 78
391.293128 7139.776367 1
391.297514 8340.752930 1
392.286254 211065.937500 16
393.289058 12884.925781 1
410.236706 10444.400391 1
413.263556 21667.691406 2
426.356690 32939.851563 3
427.376183 11030.485352 1
436.341219 120292.578125 9
437.343196 20256.904297 2
454.036631 7260.445801 1
464.370027 8452.603516 1
475.379199 12719.771484 1
478.349236 6976.637207 1
496.323130 8954.557617 1
524.319397 142485.218750 11
525.323173 28686.617188 2
1221.995860 7707.028809 1
//
