ACCESSION: MSBNK-NAIST-KNA00487
RECORD_TITLE: L-Aspartic acid; LC-ESI-ITFT; MS; NEG
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
COMMENT: [Spectral] L-Aspartate (exact mass = 133.03751) and Taurine (exact mass = 125.01466) and L-Asparagine (exact mass = 132.05349) 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-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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.701022 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 132.030182
PK$SPLASH: splash10-02ai-0962100000-01c7e07393c8c6847d8d
PK$NUM_PEAK: 538
PK$PEAK: m/z int. rel.int.
100.115941 776.692139 3
100.546184 829.258179 4
100.721464 902.798096 4
101.053631 788.096436 3
101.736677 844.717407 4
101.743269 766.783203 3
103.354198 740.205078 3
103.920296 2630.713623 12
104.928110 1523.480957 7
105.467700 783.592285 3
105.676328 765.586914 3
106.171879 824.369507 4
109.523992 804.845459 4
112.135288 788.418823 3
112.717023 714.020386 3
112.717701 840.073364 4
112.983606 2787.529297 12
112.985648 57744.242188 254
112.987463 2206.151611 10
113.035582 4168.583496 18
113.955726 904.432007 4
114.019645 5720.320801 25
114.021255 740.207153 3
114.951622 3931.672852 17
115.003565 1952.017578 9
118.048959 2422.289063 11
118.050897 86953.203125 383
118.053078 3328.893799 15
118.055259 1110.366943 5
118.814037 749.038208 3
119.532486 795.499756 4
121.755541 942.745239 4
122.038796 855.093750 4
122.784681 793.416870 3
122.894001 1252.494751 6
123.951717 2055.133789 9
124.000226 820.133545 4
124.002835 1244.015747 5
124.005183 2929.291016 13
124.007270 79877.851563 352
124.008836 1977.027344 9
124.009618 2910.522461 13
124.011966 1123.952515 5
124.713921 809.825684 4
125.600640 713.198242 3
126.002913 1738.311035 8
126.562462 850.522217 4
127.435025 783.707764 3
127.720340 973.105835 4
127.980077 2662.348633 12
128.969413 717.337891 3
130.992728 920.624146 4
131.036643 803.409302 4
131.041461 793.737671 3
131.043445 1904.693848 8
131.045996 51404.031250 227
131.048546 1718.674194 8
132.003804 818.095825 4
132.022718 1528.374268 7
132.023291 1557.014404 7
132.025297 5378.281738 24
132.027590 6084.766602 27
132.030169 226683.156250 999
132.032749 7397.917969 33
132.034182 1937.082764 9
132.035042 3027.913330 13
132.037335 1553.276245 7
132.049375 1713.766235 8
132.399828 754.640747 3
133.033299 3367.511230 15
136.661438 781.382568 3
138.848178 783.263306 3
140.298030 878.622437 4
140.966957 1804.289795 8
141.261495 788.831177 3
142.220818 849.411377 4
142.890974 1232.233643 5
142.977821 819.773315 4
144.024242 2558.515625 11
144.826328 766.999390 3
144.891220 928.855835 4
145.890149 1103.674805 5
147.892743 1209.083496 5
148.543217 875.005127 4
149.416869 838.715332 4
151.408610 754.952148 3
151.612265 899.144165 4
151.982923 1777.565674 8
153.442599 874.756714 4
153.806299 855.144531 4
154.027451 902.748169 4
154.946723 1306.723389 6
155.317250 810.458008 4
156.894379 1006.290161 4
158.925538 1669.114624 7
159.744406 801.689819 4
159.893276 1400.482544 6
160.009080 1054.801392 5
160.019406 2470.466064 11
160.892241 1474.005615 6
161.893981 1019.467773 4
165.962036 1105.089111 5
167.022582 4998.522949 22
168.961750 1331.183960 6
169.019442 1195.157959 5
170.003475 2472.089844 11
171.969801 1368.215454 6
173.014571 2038.074707 9
173.985180 6075.922363 27
173.998188 2704.738037 12
174.918078 1373.324951 6
175.994284 1602.284912 7
177.982301 1222.034424 5
178.020887 766.150513 3
178.976976 1135.851318 5
179.977276 4053.888672 18
181.046263 1004.751465 4
182.460999 838.056885 4
182.922397 836.616821 4
184.208452 741.993286 3
184.513971 1834.801758 8
184.516812 819.322754 4
186.037206 1068.968506 5
188.014062 1825.358887 8
189.980043 6780.845215 30
193.956654 2783.074463 12
194.041398 1152.895386 5
196.000239 1204.340576 5
196.992107 1035.377686 5
197.987839 11230.805664 49
198.987958 1364.342285 6
200.995989 1489.158569 7
202.975006 1083.277710 5
203.959257 1742.568115 8
207.437686 850.663330 4
207.485673 788.641479 3
207.946068 3893.184082 17
208.378442 776.131226 3
208.822428 798.715210 4
208.983866 1653.629272 7
211.012234 850.948853 4
211.966944 1163.841187 5
212.973355 866.489136 4
213.992865 2604.774414 11
214.272885 962.822266 4
214.913721 2006.051270 9
215.024479 2492.539307 11
217.040120 3110.899414 14
217.974656 2709.360107 12
218.023913 1343.610352 6
220.941287 1338.146973 6
221.925518 4294.952637 19
222.718399 873.853271 4
225.982852 2163.573486 10
229.378667 990.613770 4
230.023898 931.640747 4
230.970664 856.541260 4
232.003383 2154.929199 9
232.040107 7818.656738 34
232.924121 1174.768921 5
233.938884 1177.219238 5
234.020027 1165.308350 5
234.237969 1155.996582 5
234.572240 806.176880 4
234.963015 813.174927 4
236.887523 820.425049 4
237.108105 5771.528320 25
237.995598 1517.392090 7
238.816249 866.375366 4
239.862784 899.816162 4
243.051874 1264.940552 6
243.055454 2577.802246 11
243.923309 1127.222412 5
244.096862 1125.811890 5
244.154514 1015.560059 4
244.985519 2228.479736 10
245.022471 3906.849121 17
245.037688 938.101563 4
245.094224 4089.990723 18
245.920564 1124.686646 5
246.019684 1039.083862 5
246.935733 2025.536865 9
247.937286 1008.992554 4
248.499546 835.779663 4
248.938266 2690.564697 12
249.021397 9098.638672 40
249.024367 718.492432 3
250.103667 8327.701172 37
250.941972 2346.224365 10
251.689419 764.116089 3
253.030032 2518.254639 11
253.114461 827.229614 4
256.059919 5000.512695 22
256.918260 1150.748291 5
257.043568 3903.810059 17
257.498872 875.359619 4
257.902169 936.435547 4
257.996878 851.407104 4
258.002358 1061.533936 5
258.915353 1435.597778 6
259.025584 1218.310303 5
259.090181 4744.750000 21
260.093737 897.852661 4
260.993168 1488.307495 7
261.052127 908.102051 4
261.059299 1884.611572 8
261.066471 87716.890625 387
261.071253 969.473633 4
261.073644 2084.116699 9
262.069519 6727.518066 30
262.405689 882.618530 4
263.098514 3341.089355 15
263.730961 918.003418 4
264.083305 3492.271973 15
264.629820 831.964111 4
265.046731 3663.983887 16
265.067113 3768.519287 17
269.028654 766.427124 3
269.031989 742.329102 3
269.034490 923.955444 4
270.281030 863.370728 4
270.784598 810.173462 4
271.002770 19345.662109 85
272.085726 4828.108887 21
272.998695 1510.459473 7
273.003808 1089.085327 5
273.069441 1591.539307 7
274.061930 4654.244141 21
275.046050 49778.132813 219
275.054668 1050.807129 5
276.049344 3002.203369 13
277.034614 1165.919922 5
277.624465 844.483521 4
278.041811 4640.336914 20
278.823027 795.692505 4
279.025449 1759.539307 8
280.028481 1425.367065 6
280.779864 798.653931 4
280.981752 1085.642700 5
281.025360 6838.612793 30
281.072539 3106.885498 14
281.955105 895.186646 4
283.280011 907.861572 4
285.081135 1301.074341 6
286.025612 876.024414 4
286.976628 1047.046753 5
287.877018 766.580688 3
288.024725 1786.854004 8
288.040425 1157.632813 5
288.518518 838.280762 4
289.024723 13285.268555 59
289.034935 1886.552246 8
290.019673 51937.089844 229
291.027274 17244.154297 76
292.023164 1048.223511 5
292.030706 1685.635376 7
293.028912 1009.128052 4
294.067493 2659.315430 12
295.004359 2662.566162 12
295.052230 3843.970215 17
295.071381 761.770874 3
296.983411 4354.558105 19
299.035195 4605.375000 20
300.038138 959.825195 4
302.003684 1383.170532 6
302.045334 1081.134644 5
303.014634 4745.858398 21
303.998621 17856.906250 79
304.022656 7383.085938 33
304.991435 2015.002441 9
305.006530 6195.085938 27
306.776381 789.183960 3
308.047236 2501.788086 11
309.030198 1015.074219 4
309.978687 1070.734131 5
310.963665 3732.565674 16
311.794137 964.560181 4
312.031431 4643.452148 20
312.997967 1045.911865 5
316.994658 1349.728516 6
317.018118 1611.809448 7
317.977937 7740.208984 34
318.001506 4814.435547 21
318.971179 1885.391846 8
318.986248 1485.280884 7
320.067508 1126.150146 5
320.710006 822.203735 4
321.060782 1571.514771 7
322.501384 820.958740 4
322.758676 791.761719 3
324.970876 1004.323975 4
325.995976 1612.099365 7
326.010433 2532.824463 11
326.156169 687.564941 3
326.159508 667.090942 3
327.004707 2193.710449 10
329.001312 1102.244385 5
330.177004 886.800659 4
331.015121 833.739868 4
331.072019 21617.666016 95
332.074693 3143.782471 14
332.960222 1364.983276 6
336.537996 779.277832 3
337.031933 1185.115723 5
338.917194 1190.840332 5
338.991471 1682.218262 7
339.999566 4254.047363 19
341.995832 1074.820435 5
342.030487 1362.000366 6
344.066395 1157.251099 5
344.977352 1068.563599 5
345.051208 7108.388672 31
345.956355 2204.696777 10
349.657260 809.565186 4
351.097088 1405.064697 6
351.167945 802.991211 4
352.550829 856.160400 4
352.970170 992.912842 4
352.993975 2396.318604 11
353.464322 894.301025 4
354.176013 832.581177 4
362.706486 807.786377 4
362.987240 728.208496 3
368.311972 981.545044 4
370.048826 1502.695801 7
371.056867 3045.583984 13
376.972560 894.066895 4
377.012665 1053.465942 5
377.592829 791.887695 3
380.124280 3988.432129 18
384.964302 837.801270 4
386.081236 1495.463013 7
393.120108 3831.277344 17
394.104188 5175.208008 23
394.113057 1762.071289 8
397.756763 958.250488 4
398.292356 783.214111 3
399.075935 1583.895020 7
400.059799 2983.119141 13
400.082477 4494.007324 20
404.191487 794.906860 4
406.115877 1234.243286 5
407.099524 5128.422852 23
407.108835 1349.206299 6
408.063387 1608.337158 7
408.089863 866.080688 4
408.239427 792.963623 3
408.531001 769.409180 3
409.077568 1937.229980 9
410.086122 4653.640625 21
410.914221 845.428467 4
411.087386 740.472778 3
413.054947 1459.150269 6
413.078739 2249.017822 10
414.060744 1190.124512 5
415.033474 2019.989258 9
416.511857 841.046021 4
420.093672 2211.636963 10
421.998544 1055.650391 5
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423.056930 990.473877 4
423.081591 4538.928223 20
427.955419 2500.373535 11
428.029025 1842.177734 8
429.011125 1200.921509 5
429.037988 1819.056641 8
431.059880 1079.383911 5
432.502413 794.954590 4
434.044440 1603.632690 7
434.994186 1168.864136 5
436.051974 1506.456543 7
436.076059 1430.878784 6
436.267093 834.831177 4
438.977389 769.885742 3
442.032410 2796.131836 12
444.046179 1077.307617 5
444.122206 912.236084 4
444.784289 758.221680 3
448.050710 879.938110 4
449.048621 1038.573853 5
449.071994 1004.113037 4
454.031879 845.687378 4
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468.118514 786.363770 3
470.766549 773.652466 3
470.849541 815.909058 4
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476.629432 945.830566 4
480.858619 912.451538 4
481.191486 841.130005 4
483.388665 823.001343 4
494.335617 893.416626 4
499.182243 2521.174561 11
507.310421 817.789063 4
531.012563 874.574341 4
535.320125 940.512817 4
539.978891 974.183228 4
541.925696 794.840820 4
543.215068 968.439697 4
543.554889 731.897461 3
544.216300 1166.147217 5
544.343448 1328.347290 6
545.215492 1312.157104 6
547.214894 1638.323730 7
554.826881 804.703491 4
555.264169 819.621460 4
561.109252 951.420654 4
561.322760 1462.526978 6
563.300345 1831.260986 8
564.347513 1210.851685 5
566.259644 807.776978 4
573.860706 799.371948 4
582.056007 837.155396 4
582.063966 676.963745 3
583.062823 1640.958130 7
587.084073 1058.919800 5
590.346819 1234.221558 5
595.052139 1131.061157 5
604.419707 867.214844 4
609.863312 860.518677 4
612.100273 896.044556 4
620.307449 905.116455 4
621.306901 928.095581 4
622.452512 781.950073 3
622.898719 1010.043945 4
630.573212 794.807007 4
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633.861826 856.260864 4
640.008610 764.136108 3
640.329926 974.106445 4
641.350559 846.877197 4
654.315495 825.650879 4
654.334469 948.550903 4
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659.484404 834.197266 4
661.910039 810.625854 4
663.398966 1376.954102 6
676.396463 1084.854736 5
683.359435 1165.933350 5
684.359533 1002.462769 4
696.620780 846.401978 4
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704.813921 903.198242 4
718.726006 854.540405 4
768.297754 929.093506 4
785.204580 853.244263 4
786.886687 890.371582 4
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802.701454 903.547852 4
802.770205 807.545898 4
807.500764 830.466797 4
820.949701 1104.084717 5
828.935622 888.049194 4
842.209683 804.834717 4
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849.567456 990.024048 4
856.036977 972.162964 4
857.686073 994.920410 4
860.240164 958.644043 4
900.793784 963.377319 4
905.974967 7518.859375 33
917.248620 863.415405 4
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946.678955 1613.138184 7
947.681309 1288.591064 6
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949.077338 972.549561 4
989.247791 939.258911 4
999.687425 882.083862 4
1005.969235 22119.400391 97
1006.976678 3839.991699 17
1010.196127 913.218750 4
1046.633735 852.344482 4
1055.900455 855.763184 4
1065.987452 1664.938477 7
1080.850496 859.345825 4
1081.932182 1241.958618 5
1105.965432 25033.039063 110
1106.966746 4366.736328 19
1125.574965 871.453247 4
1131.656677 1032.766479 5
1143.625414 890.584351 4
1157.948347 852.821411 4
1160.625551 831.316895 4
1165.985321 22039.931641 97
1166.986407 6963.618164 31
1174.973235 822.163940 4
1182.973150 1776.908447 8
1197.167030 866.157227 4
1197.550590 937.708862 4
1199.133745 972.189453 4
1204.446825 1075.680786 5
1204.533701 848.650024 4
1205.956640 12531.383789 55
1206.962121 2444.022949 11
1233.969956 5094.230957 22
1235.117286 859.412354 4
1242.465141 864.665283 4
1246.205238 919.760742 4
1250.145952 1269.471802 6
1254.667758 1211.327271 5
1255.953397 1898.688721 8
1265.978062 44446.082031 196
1266.982865 11028.807617 49
1267.988864 1409.924683 6
1269.645400 908.796631 4
1273.079785 1017.924805 4
1281.670610 965.878418 4
1282.971940 2641.842529 12
1283.970969 1638.385498 7
1305.944986 2249.945801 10
1315.195539 900.682007 4
1322.634216 963.047852 4
1327.765551 1000.475952 4
1330.466192 1016.553589 4
1333.966349 6656.956543 29
1355.090644 826.814575 4
1355.939238 1693.657349 7
1365.974981 25669.683594 113
1366.977040 7389.541992 33
1367.980202 1258.032593 6
1382.966749 2421.505859 11
1391.920198 1005.702881 4
1394.022174 943.589478 4
1408.640471 851.860107 4
1414.843778 873.228271 4
1433.958002 5446.355957 24
1434.963914 1339.239014 6
1437.215649 860.151611 4
1453.200512 1025.043213 5
1455.936047 887.345825 4
1465.969084 10355.959961 46
1466.966411 3120.012207 14
1470.092288 946.955444 4
1480.229224 1077.041138 5
1487.637976 877.425903 4
//
