ACCESSION: MSBNK-NAIST-KNA00530
RECORD_TITLE: 2-Oxoglutaric 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] 2-Oxoglutarate (exact mass = 146.02152) and (S)-Malate (exact mass = 134.02152) 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: 2-Oxoglutarate
CH$NAME: Oxoglutaric acid
CH$NAME: 2-Ketoglutaric acid
CH$NAME: alpha-Ketoglutaric acid
CH$NAME: 2-Oxoglutaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H6O5
CH$EXACT_MASS: 146.02152
CH$SMILES: OC(=O)CCC(=O)C(O)=O
CH$IUPAC: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
CH$LINK: CAS
328-50-7
CH$LINK: CHEBI
30915
CH$LINK: KEGG
C00026
CH$LINK: KNAPSACK
C00000769
CH$LINK: NIKKAJI
J11.847H
CH$LINK: PUBCHEM 3328
CH$LINK: INCHIKEY
KPGXRSRHYNQIFN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5033179
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.886265 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 145.014099
PK$SPLASH: splash10-0002-0925200000-37db185093f01ca47a55
PK$NUM_PEAK: 664
PK$PEAK: m/z int. rel.int.
100.279851 733.734131 2
101.021012 1639.044434 4
101.022930 4705.543457 11
101.024465 110314.921875 260
101.026191 3783.520020 9
101.027534 1775.619385 4
102.027917 2191.971436 5
103.173984 823.932007 2
103.590438 843.923096 2
103.920296 9239.590820 22
105.218284 786.854248 2
105.517444 757.171265 2
105.935822 1018.635376 2
106.980068 899.941895 2
107.341177 776.151001 2
108.938837 748.014160 2
108.954520 871.146606 2
109.655558 847.673584 2
111.821418 824.390381 2
112.289347 702.179443 2
112.956156 1137.554077 3
112.985648 2506.330811 6
113.162839 788.250244 2
113.955266 1690.917480 4
114.951622 15227.742188 36
115.003565 9771.910156 23
115.956621 1053.260742 2
116.214190 833.435181 2
116.948090 1162.414429 3
116.983940 781.481812 2
118.997762 759.760132 2
119.184863 735.769653 2
120.000507 790.688843 2
120.668131 823.817261 2
121.614537 753.496948 2
122.819905 777.771973 2
122.956571 1513.076782 4
123.946242 1581.968628 4
124.757875 761.792603 2
125.024205 1334.717529 3
126.024293 1616.229370 4
126.904790 1654.801880 4
127.020741 7366.799316 17
127.684350 849.922485 2
127.919920 2196.404297 5
128.035075 1716.492188 4
128.964432 1445.750732 3
130.424398 723.822021 2
132.507253 944.078735 2
132.575290 762.899292 2
133.009241 1428.081787 3
133.011849 2990.796875 7
133.014168 80965.257813 191
133.015907 1853.075439 4
133.016776 2852.237549 7
133.018805 956.159180 2
133.087816 800.807739 2
133.624330 715.729736 2
134.017415 1355.693115 3
136.357695 838.797241 2
136.972255 2016.814453 5
137.047699 726.011353 2
138.754566 817.330078 2
139.006887 1780.313721 4
139.891704 2571.306641 6
139.970825 1046.186401 2
140.899628 2412.749023 6
140.966957 8068.846680 19
141.890061 1688.986450 4
142.890974 2973.814697 7
142.898073 1206.452026 3
142.943589 1148.047363 3
142.946173 1543.609985 4
143.034687 6295.198730 15
143.045999 3418.639160 8
143.889796 5655.835938 13
143.898601 3097.448730 7
143.951448 1390.320801 3
144.890890 1421.571045 3
144.892867 849.199585 2
144.897480 3456.929932 8
144.959122 2116.626709 5
144.983856 1531.152954 4
145.002987 939.473022 2
145.005956 1652.721069 4
145.008595 6244.437500 15
145.011235 14425.916992 34
145.014204 424394.937500 999
145.017173 14390.091797 34
145.019483 5338.666992 13
145.022453 1387.922119 3
145.044562 1593.163940 4
145.890482 4706.284668 11
145.898806 1826.699707 4
146.017408 17750.605469 42
146.019742 768.265747 2
146.898099 4666.805664 11
147.018260 2457.588379 6
147.892403 1303.198730 3
148.900269 2928.160156 7
149.466916 718.240479 2
149.953506 707.856323 2
150.770370 778.187378 2
150.834397 883.157837 2
150.951361 2652.661865 6
151.006738 4470.933594 11
151.016205 4537.345703 11
152.966818 3171.625977 7
152.995417 1376.231689 3
153.055500 767.533691 2
153.066591 835.199585 2
154.947088 2300.956543 5
155.951123 6825.975586 16
156.505990 796.839844 2
156.894379 8564.324219 20
156.959375 1529.136353 4
158.892990 4205.036133 10
158.938408 1530.396851 4
159.010361 3899.314941 9
159.029683 736.150513 2
159.893658 8786.847656 21
160.532337 909.242676 2
160.892241 8642.840820 20
160.990992 12052.035156 28
161.893591 4447.835938 10
161.950815 732.844360 2
161.961719 3047.036133 7
162.892928 16334.908203 38
162.969548 7852.034668 18
163.024591 1371.263916 3
164.895156 4992.873047 12
166.915378 934.334106 2
166.995669 15883.090820 37
167.999076 1065.977417 3
168.238353 767.743652 2
168.961750 5244.154785 12
168.982084 1249.911377 3
169.981282 874.317139 2
170.013526 1104.518433 3
170.772024 780.654053 2
170.912934 1482.193237 3
170.977540 18467.574219 43
171.005844 3545.585449 8
171.010069 2788.102783 7
171.024012 4878.212402 11
171.945943 2029.532715 5
171.977470 1055.562378 2
172.913575 1692.298462 4
172.953533 1310.142456 3
172.974162 1970.023438 5
174.970102 7157.046875 17
176.906951 942.487549 2
177.986338 1073.491577 3
178.982405 7069.742188 17
179.882886 908.131714 2
179.927564 847.557251 2
180.961608 7140.312988 17
182.398153 727.815063 2
183.885787 841.457764 2
184.469940 1407.270264 3
184.654215 811.383545 2
184.953715 1547.449219 4
185.840327 978.280640 2
186.981857 805.486450 2
186.997799 812.950073 2
187.019059 973.337769 2
187.042255 802.938965 2
189.020956 1812.522949 4
190.982347 1851.770264 4
191.978028 890.857300 2
194.573590 926.013428 2
194.940744 2486.659424 6
194.977259 2103.316650 5
194.996292 5806.879883 14
196.956591 2348.676270 6
198.989549 1791.840576 4
199.018720 2419.569580 6
199.037287 2515.104492 6
199.743162 802.651489 2
199.940646 3404.458252 8
199.987659 911.851074 2
200.427600 941.720581 2
200.803390 853.021851 2
200.933553 1650.074829 4
200.971226 830.205078 2
200.985222 41457.179688 98
201.988099 1240.705444 3
202.924751 988.523804 2
204.945696 1414.756836 3
204.980622 1253.684082 3
205.944334 1213.208130 3
206.081763 1578.137695 4
206.940727 20502.417969 48
206.977290 1205.396729 3
207.723598 707.384155 2
207.940403 900.811646 2
207.944369 1593.451904 4
208.956471 1688.319458 4
208.992998 3265.643799 8
209.552954 849.492920 2
210.088121 981.396118 2
210.904560 925.779663 2
211.041772 1291.418701 3
214.214231 761.649536 2
215.055460 5907.053711 14
216.437275 702.448486 2
216.943496 3188.613770 8
216.979722 875.886963 2
217.400615 775.310059 2
217.950945 1202.831787 3
218.959307 3157.221680 7
218.977060 830.997192 2
219.706180 907.797607 2
219.873013 864.278809 2
222.904393 1159.652710 3
224.925006 1385.169312 3
224.951139 8883.673828 21
227.972061 1053.647705 2
228.979475 5227.620605 12
231.008470 1538.367065 4
231.017757 1863.277588 4
231.031026 1610.369385 4
231.935965 1318.235962 3
232.977188 1313.843750 3
233.055142 837.130005 2
233.066570 1138.447144 3
233.938884 1348.692627 3
233.975393 1162.112183 3
234.433834 799.047485 2
234.971861 15126.226563 36
235.971969 1529.156616 4
235.975393 983.133545 2
235.991146 1789.964355 4
236.428738 1071.001465 3
236.970205 659.688721 2
236.972273 701.554565 2
236.987436 7075.872070 17
241.010910 1398.232056 3
242.958834 1234.151001 3
243.008210 6243.202637 15
243.012505 778.877197 2
243.263918 723.424194 2
246.766469 824.449341 2
246.913741 1017.268555 2
246.935733 2946.305908 7
246.971660 1374.142334 3
247.762570 862.947754 2
247.937286 2063.509766 5
248.072320 759.007202 2
248.692825 781.834961 2
248.938266 3002.272705 7
249.742376 840.867065 2
250.941972 3410.392822 8
250.966759 1116.353760 3
252.946406 1508.061768 4
252.982892 1585.293091 4
255.980202 811.322144 2
256.961057 1937.208496 5
260.969271 1131.547241 3
261.040971 1005.119751 2
261.838827 948.665039 2
262.054291 816.797729 2
262.967142 1642.548584 4
264.962781 1648.364624 4
264.971744 987.360840 2
264.982338 958.818359 2
265.147034 1458.729980 3
265.949053 1651.633545 4
266.961444 1956.722900 5
266.997708 4267.040527 10
267.895937 951.541260 2
269.078682 4485.578613 11
270.892388 1460.151245 3
271.058408 10951.664063 26
271.961970 10626.351563 25
272.088270 4699.372070 11
272.893052 1327.873535 3
272.933087 4267.674316 10
272.964610 742.846680 2
272.969722 4902.977051 12
275.020197 1225.051147 3
278.962059 3736.647461 9
280.928369 1488.274048 4
280.977303 2388.769531 6
282.563441 841.707275 2
284.904793 2122.007568 5
284.970221 867.320435 2
284.992035 2614.412354 6
286.024698 2433.148438 6
286.904082 1507.735718 4
286.964688 1171.420166 3
287.020720 4866.854004 11
287.420771 788.459961 2
287.903782 2541.758057 6
288.903149 3071.355713 7
289.017296 1032.229370 2
289.195612 819.251587 2
289.965559 988.290649 2
290.182106 739.345337 2
290.903498 2360.762207 6
290.961625 7895.300781 19
290.981317 1666.164673 4
291.034778 6308.826660 15
292.905751 2481.994141 6
294.951715 3889.640137 9
296.900272 1866.907715 4
296.909937 3435.475098 8
296.972775 1320.582764 3
297.045305 838.447632 2
297.837123 843.952148 2
300.425380 762.261597 2
301.016531 4039.536621 10
301.067846 1320.700928 3
302.980754 8862.958984 21
302.993707 2842.259033 7
303.080417 820.204590 2
303.968581 915.275513 2
305.031691 5876.082031 14
306.035643 877.241211 2
306.076106 21052.976563 50
307.285609 1023.888184 2
308.072774 923.500000 2
308.972730 1715.577148 4
308.992226 834.472168 2
309.045594 2031.768799 5
309.938478 1277.884399 3
310.689302 811.687988 2
310.791757 1006.368896 2
310.951233 1781.184570 4
311.167860 1316.301514 3
313.004245 4625.145020 11
313.016800 24422.431641 57
313.305777 733.795898 2
314.020510 2536.773682 6
314.984692 761.725098 2
314.993142 20383.082031 48
315.996829 2189.235352 5
316.035038 1295.512573 3
316.981862 3244.166016 8
317.030915 6993.523926 16
318.882942 1266.893921 3
320.956467 2646.583496 6
320.991233 10704.488281 25
321.956068 1150.632935 3
322.951574 28042.621094 66
322.998728 2322.788330 5
323.951704 2134.564697 5
323.955009 1784.948486 4
324.061892 754.868164 2
325.183485 2801.044922 7
325.952611 879.760010 2
328.057415 4712.994141 11
328.916769 937.212158 2
328.982146 25302.400391 60
328.992292 1199.195557 3
329.985526 1805.202881 4
331.083401 2217.157471 5
331.946682 8232.071289 19
331.956966 1084.424316 3
332.954483 11858.569336 28
332.991217 9290.148438 22
333.955350 4070.268555 10
333.994556 1977.388428 5
334.046457 1602.669312 4
334.941048 1675.958862 4
334.951471 42048.820313 99
334.986219 1189.517090 3
334.998961 13311.425781 31
335.041827 6007.056152 14
335.955546 2958.351318 7
336.709525 776.189209 2
336.954793 892.995850 2
336.967648 1422.116089 3
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339.009160 2596.816650 6
339.952193 1239.589355 3
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342.958562 2961.468506 7
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343.957902 1283.988037 3
344.944669 1844.711914 4
344.954352 75167.539063 177
344.965246 1354.618042 3
345.561584 893.005737 2
345.949061 1193.334229 3
345.957571 6270.793457 15
346.054849 5686.017090 13
346.955404 3687.702393 9
347.598537 803.411133 2
350.513644 963.641968 2
350.962891 2343.914795 6
350.967860 1868.535156 4
350.972829 987.652710 2
351.001402 8518.258789 20
351.966255 1862.819092 4
352.962652 39990.601563 94
353.010265 1231.259277 3
353.929319 1403.930298 3
353.965803 1839.123779 4
354.936596 2477.270996 6
354.959338 1973.583496 5
356.925872 1572.259399 4
356.980660 2401.251221 6
357.930625 820.660767 2
358.987168 2613.717285 6
359.924517 1146.807617 3
359.994192 2479.248047 6
360.923830 1497.119995 4
362.924532 1601.653687 4
366.118338 14235.817383 34
366.924373 1619.992554 4
366.936325 21949.427734 52
367.122311 1880.544434 4
368.134422 5261.328613 12
369.012743 3402.084229 8
369.938568 887.347778 2
370.946159 1807.727539 4
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375.072857 4336.883789 10
376.949053 1991.818848 5
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407.396091 772.509033 2
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412.915411 15259.249023 36
413.080325 853.513550 2
413.919106 1704.973999 4
414.294843 874.121338 2
414.913691 6028.962891 14
415.915070 14581.921875 34
416.548797 814.314331 2
416.913645 14461.910156 34
416.920079 1540.259155 4
416.979594 1690.388306 4
417.915821 9701.049805 23
418.894077 2505.590576 6
418.905416 770.363281 2
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419.918038 2483.245605 6
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424.972084 790.868286 2
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428.979229 1195.105469 3
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432.929267 1937.152344 5
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446.988267 903.864624 2
447.964716 814.906372 2
448.303463 769.851318 2
452.842487 799.343872 2
452.922605 1412.096313 3
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455.343428 863.088135 2
456.929969 1904.025391 4
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462.005967 1667.018555 4
462.939842 859.653564 2
464.912680 824.337524 2
468.973120 1288.797852 3
471.090922 763.913696 2
474.080028 887.874390 2
476.053928 932.860229 2
478.977562 7189.929688 17
479.975311 4625.018555 11
480.331126 921.931885 2
480.609694 814.776611 2
480.958244 1233.310059 3
480.972194 75387.437500 177
480.986144 998.588989 2
480.992123 1260.670410 3
481.976183 8100.688477 19
482.969283 4435.166016 10
482.979309 1093.914917 3
490.955875 3578.683838 8
490.976428 958.268799 2
497.985446 746.843872 2
500.222678 910.277222 2
500.961181 1716.039795 4
501.958313 1453.276611 3
501.966812 1172.600708 3
502.954163 14220.074219 33
503.959392 1817.995605 4
504.952631 811.597656 2
511.343191 4044.681641 10
511.948860 2670.846436 6
512.141499 2533.481934 6
512.349585 963.157349 2
514.155380 3186.102051 7
514.929378 999.906738 2
515.156837 1418.432007 3
518.584658 885.198120 2
518.966397 1071.746826 3
522.892910 1140.734253 3
524.900162 1128.988892 3
528.825405 869.867554 2
528.921917 1269.131836 3
528.951794 873.278076 2
530.880813 838.242798 2
531.887519 1214.048462 3
534.121706 2111.123291 5
534.938904 1798.700195 4
536.137730 2366.540527 6
541.218497 1491.185059 4
542.335886 1398.140503 3
542.897074 794.930420 2
543.334687 10140.867188 24
543.887840 1846.521484 4
544.338649 1159.867920 3
544.895740 1128.986816 3
545.215492 1375.256592 3
547.217313 2433.263672 6
551.014611 1355.634888 3
552.903536 1379.117188 3
559.193146 769.019043 2
562.016875 848.550781 2
563.007458 900.769043 2
564.915314 1554.834106 4
566.878780 1737.675537 4
567.064974 1199.560669 3
569.024282 1558.816895 4
572.346924 1383.364624 3
573.344206 5717.930664 13
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//
