ACCESSION: MSBNK-NAIST-KNA00483
RECORD_TITLE: L-Asparagine; 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-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-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 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 4.581412 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 131.046188
PK$SPLASH: splash10-01q9-0943200000-e017b85bf008aacf5dac
PK$NUM_PEAK: 509
PK$PEAK: m/z int. rel.int.
100.480500 788.499634 2
100.963870 822.444336 2
101.659560 711.739868 2
101.926745 769.939209 2
103.920096 4197.014160 9
104.927907 1761.339233 4
105.290505 834.820679 2
105.941384 746.461304 2
106.435690 737.660278 2
106.943702 1061.178711 2
111.019937 1920.309692 4
112.981790 947.400635 2
112.983606 2131.405273 5
112.985648 55193.011719 123
112.987463 2924.749512 7
112.989051 1292.692139 3
113.031950 1161.596558 3
113.033766 2999.377441 7
113.035582 86243.804688 192
113.037399 4480.190918 10
113.039215 1137.689331 3
113.624575 712.295898 2
114.015965 1159.032227 3
114.018035 3367.729736 8
114.019645 86540.132813 193
114.021485 4209.845703 9
114.023096 1358.383423 3
114.038739 1835.981323 4
114.198122 638.084229 1
114.851330 835.367798 2
114.951389 3913.648926 9
115.003798 854.278809 2
115.022907 1854.103394 4
115.291402 712.041382 2
117.408451 854.601807 2
118.510967 895.528320 2
120.722744 787.356567 2
122.273468 776.415161 2
122.274745 801.598389 2
122.967648 929.370850 2
123.951717 2980.201660 7
125.067795 674.378418 2
125.119605 735.661621 2
126.974234 767.924683 2
127.943704 2379.688965 5
129.320171 833.413086 2
129.923248 957.621704 2
131.019924 2171.189209 5
131.027008 1026.081177 2
131.035793 873.125122 2
131.040044 3406.211426 8
131.041744 7662.520508 17
131.044012 19115.697266 43
131.046279 448201.375000 999
131.048546 19570.164063 44
131.050530 6595.827637 15
131.051664 1211.793457 3
131.053081 1407.008057 3
131.054215 1164.310303 3
131.055066 1560.555542 3
131.056199 998.502319 2
131.072358 1726.407104 4
131.097027 758.389648 2
131.414941 776.157959 2
132.023577 1431.299805 3
132.025584 3111.614502 7
132.027590 4346.302246 10
132.029883 102036.492188 227
132.032176 5388.308105 12
132.034469 1210.998535 3
132.049089 12009.152344 27
133.033299 2565.835938 6
133.604488 743.130249 2
133.652058 778.240967 2
135.351010 857.869263 2
135.577099 811.815674 2
136.571234 831.530762 2
137.360748 1043.023315 2
137.800087 890.579102 2
137.967411 1350.045776 3
138.392440 702.697510 2
139.239098 728.798340 2
139.988035 822.645874 2
141.983029 1164.229248 3
142.833871 715.498047 2
145.890482 2140.786621 5
145.954091 953.403442 2
146.175214 851.635376 2
146.234665 746.825317 2
146.625677 826.137085 2
146.898436 834.364502 2
148.952117 1102.449463 2
150.053123 796.029053 2
151.854859 785.139771 2
151.946469 4537.414551 10
152.448072 842.916748 2
154.699230 697.308594 2
154.954741 1959.843628 4
155.003585 945.336182 2
155.962162 1677.128906 4
156.894379 1512.968872 3
156.900691 785.188843 2
156.970150 1189.485962 3
157.019579 1626.156616 4
157.978187 1464.521729 3
158.998997 1085.689087 2
159.893276 951.112549 2
159.982698 1086.191284 2
160.675769 793.807861 2
160.892241 1604.150513 4
161.520240 932.119141 2
164.977997 3908.436523 9
165.729612 793.149414 2
165.962036 1342.243652 3
167.022582 7044.794434 16
167.754972 956.597900 2
168.961750 1113.111572 2
169.011139 786.530396 2
169.019442 1934.519653 4
171.030351 756.558105 2
171.933165 1592.645508 4
172.030318 3760.043213 8
172.643685 809.140137 2
173.014141 1265.502319 3
173.355601 793.713745 2
175.009900 6913.611328 15
177.474221 885.024414 2
179.715720 766.840820 2
181.874306 849.039307 2
184.513024 1483.006348 3
185.317797 728.337646 2
185.972503 5257.949707 12
186.009403 1115.451050 2
186.200790 856.420776 2
186.702961 860.255493 2
186.980408 8658.127930 19
188.082270 763.462524 2
188.475674 781.716675 2
190.968884 838.581421 2
190.977360 2377.698730 5
191.976520 1968.698853 4
192.651705 781.254883 2
192.972906 19470.876953 43
193.956654 1444.461914 3
193.975027 931.937988 2
194.041398 3324.636230 7
194.202871 786.453735 2
194.969030 1001.598389 2
195.015843 903.544800 2
197.946792 871.525513 2
198.353091 768.683960 2
198.943948 6740.502930 15
199.031452 774.478516 2
200.701823 859.392822 2
200.981992 2150.014404 5
201.008911 8581.658203 19
201.991353 898.740967 2
202.975552 1626.380493 4
208.987861 877.931030 2
209.444677 836.267334 2
210.983281 5560.857422 12
211.041772 965.998779 2
212.563492 812.200806 2
213.340245 788.756104 2
214.040779 1588.385498 4
214.997675 1843.462769 4
215.199128 752.810059 2
217.357017 880.585327 2
220.941287 2713.673828 6
221.949880 1037.738525 2
222.938979 1103.400879 2
223.930273 773.739502 2
224.988114 759.754028 2
225.283609 790.129639 2
226.030997 1070.367188 2
226.800823 783.179199 2
228.019542 8732.345703 19
228.950020 851.477783 2
230.970000 6329.386230 14
231.935298 1532.067017 3
232.857645 808.333252 2
233.932124 802.383789 2
233.938884 1121.126343 2
236.662435 905.004761 2
237.582015 853.896606 2
237.934566 932.297485 2
238.978097 4294.850586 10
240.469632 907.270996 2
242.008603 3890.551758 9
244.539140 824.138306 2
244.998560 1021.982910 2
245.009428 1782.252319 4
245.018848 769.234375 2
245.034790 3797.289063 8
245.038413 2974.552490 7
245.046385 1823.735962 4
246.030621 1231.636963 3
246.444541 958.062012 2
246.935000 1887.858765 4
247.014196 1961.349976 4
248.692084 711.117188 2
248.937523 1302.034302 3
249.221232 735.065186 2
250.941221 2487.912109 6
252.263741 907.278931 2
252.970729 1308.377808 3
253.887692 809.015137 2
255.985619 1125.867798 3
256.459063 771.256470 2
256.894921 757.609619 2
256.971174 805.802612 2
256.983627 1085.462524 2
257.974174 1079.546997 2
257.981220 33646.406250 75
257.987483 1022.435425 2
258.983845 1813.938354 4
260.046194 2902.350830 6
263.093677 4241.498535 9
263.099321 122575.414063 273
263.105771 3722.326416 8
263.112222 1041.372681 2
263.926080 836.344482 2
264.082494 3854.893066 9
264.095468 971.211182 2
264.101955 9228.435547 21
265.102176 820.991577 2
265.989209 7285.217773 16
267.070257 1089.008911 2
270.025161 2791.095215 6
271.047448 711.917725 2
271.973834 1035.675293 2
272.020447 50836.660156 113
272.935643 954.902100 2
273.004660 3198.752197 7
273.024263 1655.391602 4
276.935328 1006.811646 2
277.840458 818.638794 2
279.777217 721.138550 2
281.738765 815.774170 2
284.038197 826.287598 2
285.072951 1180.273193 3
285.081135 47444.843750 106
285.088410 1678.191650 4
286.064915 2777.362305 6
286.084112 3166.358887 7
287.050121 2111.926025 5
287.056553 67120.132813 150
287.063904 1642.655884 4
288.040425 14500.080078 32
288.059822 5226.905273 12
288.999659 4809.923828 11
289.024723 1088.670654 2
290.729219 930.476318 2
298.014916 2896.643799 6
299.214063 820.160034 2
300.039120 782.998047 2
301.045147 2903.490967 6
301.055016 2132.530518 5
302.029466 2476.991211 6
304.491911 754.997192 2
304.848588 948.463501 2
307.015083 1511.059082 3
307.062857 11768.530273 26
308.047236 3545.427002 8
308.066645 985.533936 2
309.202700 810.970337 2
309.332171 844.412964 2
312.015812 2970.088135 7
314.015254 2883.687988 6
315.022718 5391.937500 12
316.003197 1261.934204 3
316.010626 44721.324219 100
316.019117 2364.250000 5
316.192193 735.880493 2
316.994658 6048.214844 13
317.018118 92380.812500 206
317.023450 2807.513428 6
317.026649 1963.827271 4
318.001506 14884.219727 33
318.015434 1440.094360 3
318.021863 6281.941895 14
318.025078 5664.879883 13
318.977637 961.335327 2
319.018541 3637.399170 8
319.562884 1066.563721 2
320.991233 790.850708 2
321.014051 2170.877686 5
322.536402 944.388184 2
323.030536 5119.895020 11
324.029932 3913.432129 9
325.010724 1020.696045 2
325.016259 1043.376221 2
325.018473 1049.449829 2
325.026223 61715.835938 138
325.035080 1379.826172 3
326.009321 7841.000977 17
326.029340 5691.054199 13
327.013645 1345.574951 3
327.022583 4424.015137 10
327.069515 873.631714 2
327.293137 879.545654 2
328.042821 898.110107 2
329.502473 835.242798 2
331.074296 904.371460 2
332.143301 817.269409 2
333.062406 4835.323730 11
344.978562 1221.821167 3
347.050661 5994.904785 13
351.291063 986.089111 2
351.683235 872.487793 2
351.986216 1003.974487 2
352.149715 1008.610229 2
352.993975 4751.546875 11
353.419128 759.110352 2
353.581113 734.361450 2
354.990927 2045.599976 5
356.170318 969.601318 2
361.980652 904.422852 2
362.014484 1239.306396 3
362.980707 1304.485840 3
363.023827 4118.645508 9
364.984068 2021.728149 5
371.031211 2669.324463 6
373.850315 787.807739 2
377.051393 1400.402222 3
377.087360 1757.306763 4
379.067934 942.245117 2
379.851387 817.920288 2
381.948278 877.814941 2
392.098634 1671.003052 4
396.930743 928.771973 2
404.073298 2738.007080 6
406.041668 1081.153809 2
411.997508 1144.553101 3
417.121196 5131.365723 11
419.109592 28515.181641 64
420.093672 9467.659180 21
420.113193 3011.728271 7
421.053470 1696.630371 4
421.097546 789.700073 2
422.059150 1210.721802 3
426.966939 1360.452026 3
433.099504 18411.960938 41
434.083737 1180.306763 3
434.102533 2041.279907 5
434.109369 752.065308 2
435.158783 829.089111 2
439.116435 10914.770508 24
439.358184 798.031006 2
440.119517 1341.898560 3
441.935855 791.509766 2
445.840657 861.728882 2
446.068402 1839.762085 4
447.075767 3116.689453 7
448.047127 920.528687 2
448.063253 37719.578125 84
448.074005 3169.880127 7
449.046824 4120.639648 9
449.071994 63107.742188 141
449.086378 1738.236450 4
450.049870 898.273682 2
450.075125 6744.512695 15
451.070762 2437.836426 5
455.084699 2397.629150 5
456.063891 918.814087 2
456.082293 2252.667725 5
457.064708 1001.130615 2
457.079478 27465.205078 61
458.076232 1562.723877 3
458.083642 2541.954834 6
459.078109 1006.078613 2
465.115395 3712.448730 8
466.167089 797.217407 2
467.306320 929.757568 2
471.742610 1022.854980 2
478.627205 813.110107 2
479.641720 872.060547 2
489.899129 918.145142 2
494.069931 2122.669189 5
517.057465 1053.926636 2
533.215644 875.333130 2
533.224949 712.510986 2
541.663608 796.402832 2
544.216300 1174.268311 3
544.979858 782.247803 2
551.163706 24939.253906 56
552.167393 4127.789063 9
562.293874 1050.901855 2
563.474670 1011.092285 2
571.329021 938.554565 2
572.390905 888.235596 2
573.144541 975.110107 2
578.120358 987.651855 2
578.606512 817.068726 2
580.116172 23046.931641 51
581.120604 4008.135742 9
587.135140 1949.069214 4
593.150729 1132.322510 3
594.301428 893.220703 2
595.120706 887.498535 2
596.191877 777.652954 2
602.099052 2489.570068 6
603.082785 882.129517 2
603.107969 7209.486816 16
604.108203 1429.983398 3
611.114382 4142.647949 9
630.818595 769.910522 2
634.930499 837.866333 2
641.310669 871.174561 2
646.686209 760.274780 2
698.319057 846.247192 2
705.199415 1963.118042 4
713.242420 812.051147 2
724.634105 808.686035 2
727.361570 1013.596680 2
734.150264 3836.972168 9
757.139128 2698.819580 6
760.575173 919.938721 2
764.845271 831.326660 2
765.153081 901.535400 2
766.089645 1239.544434 3
767.096164 3956.015625 9
767.883510 815.868774 2
775.106038 2260.146484 5
780.318144 928.901489 2
791.313302 1437.518066 3
820.070493 991.724976 2
822.168718 767.194580 2
825.595549 799.848145 2
831.964943 837.276245 2
844.639250 910.798584 2
854.397352 754.837158 2
858.773855 801.430786 2
869.190019 1203.764282 3
896.969999 840.213135 2
898.143560 2694.001709 6
900.145436 938.895386 2
904.806596 877.862061 2
905.974967 5180.852539 12
906.150160 1209.206299 3
906.980441 1365.465332 3
907.155926 1029.470581 2
908.028946 958.518066 2
909.872097 818.499756 2
913.617012 1106.120728 2
917.526852 851.169434 2
918.136253 964.248291 2
929.879408 850.407837 2
942.018624 914.437134 2
975.099263 895.331299 2
978.600573 813.802368 2
1005.896902 1049.339722 2
1005.969235 17056.175781 38
1006.898200 813.260132 2
1006.976678 3229.370850 7
1008.681308 756.319580 2
1060.159262 771.892578 2
1060.178827 756.854126 2
1065.987452 1667.571167 4
1082.254986 805.729126 2
1105.895946 1586.554688 4
1105.965432 17218.111328 38
1106.966746 4371.756348 10
1155.955800 2397.347900 5
1165.985321 20323.498047 45
1166.993939 4363.166992 10
1167.988784 1651.070190 4
1168.139629 866.951538 2
1169.287007 840.744995 2
1178.695378 933.539917 2
1182.973150 2077.434082 5
1188.829321 841.711060 2
1191.443442 996.567871 2
1205.956640 9777.031250 22
1206.962121 2385.848877 5
1218.065740 775.380127 2
1233.969956 3345.440674 7
1234.969683 1175.801270 3
1244.237719 1000.776489 2
1252.035432 1546.013794 3
1255.953397 2644.496582 6
1263.411887 941.248779 2
1265.978062 33943.226563 76
1266.982865 9952.116211 22
1267.988864 976.032104 2
1272.204880 864.514893 2
1278.685055 818.077026 2
1282.971940 3940.524902 9
1283.970969 1544.616089 3
1305.891489 1016.386353 2
1305.944986 1127.961060 3
1320.492092 801.073853 2
1333.966349 6100.459961 14
1334.970248 2347.703613 5
1339.969710 996.098755 2
1365.974981 20747.531250 46
1366.977040 7034.841797 16
1382.966749 2319.576172 5
1383.968112 1074.079834 2
1408.790311 985.659790 2
1432.133641 917.221436 2
1433.958002 6458.457031 14
1434.953645 991.431763 2
1450.274401 842.774048 2
1465.969084 9097.241211 20
1466.966411 2742.560059 6
1467.975382 1071.411621 2
1482.955151 2106.405029 5
1495.364655 1111.697998 2
//
