MassBank Record: KNA00530



 2-Oxoglutaric acid; LC-ESI-ITFT; MS; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00530
RECORD_TITLE: 2-Oxoglutaric acid; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.18, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, 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$LINK: INCHIKEY KPGXRSRHYNQIFN-UHFFFAOYSA-N
AC$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 0.1%formate-water / 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 3 338.186340 813.877075 2 339.000905 3936.798340 9 339.009160 2596.816650 6 339.952193 1239.589355 3 341.950430 1113.560059 3 342.958562 2961.468506 7 343.340466 883.023193 2 343.947055 43152.375000 102 343.957902 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 4 372.905694 862.342041 2 372.949234 852.796753 2 374.077121 983.112915 2 374.942515 1641.104370 4 374.948001 689.154053 2 375.072857 4336.883789 10 376.949053 1991.818848 5 381.166768 845.348389 2 386.873603 2850.801514 7 387.073515 8011.311523 19 388.076847 849.806641 2 395.344319 814.193848 2 398.874180 1921.324707 5 398.969016 807.077637 2 399.881469 2890.144287 7 402.914113 1443.253418 3 403.915282 2703.289551 6 404.914029 3489.381104 8 405.083414 2468.583740 6 405.914940 1254.300537 3 406.882350 1382.508057 3 406.913364 1899.686768 4 407.396091 772.509033 2 408.918170 857.368408 2 408.988481 1238.825439 3 412.915411 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 2 418.915135 20440.804688 48 419.918038 2483.245605 6 420.916387 6230.214844 15 421.244517 861.300903 2 421.919939 1240.475708 3 422.514933 1008.570313 2 423.004327 1369.586304 3 424.972084 790.868286 2 424.983671 7423.495605 17 428.979229 1195.105469 3 430.938164 1444.494263 3 431.070026 808.971069 2 432.919056 1326.412598 3 432.929267 1937.152344 5 436.782305 773.428345 2 446.965058 1156.892090 3 446.988267 903.864624 2 447.964716 814.906372 2 448.303463 769.851318 2 452.842487 799.343872 2 452.922605 1412.096313 3 454.901337 1090.359009 3 455.343428 863.088135 2 456.929969 1904.025391 4 461.001974 10335.199219 24 462.005967 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 13 573.858108 748.605713 2 573.863303 756.755127 2 574.349297 1195.944824 3 574.398711 944.626953 2 577.162984 897.881226 2 591.630717 933.468750 2 607.033448 774.253418 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1006.976678 2078.985840 5 1007.949359 953.192993 2 1015.873549 809.901245 2 1065.225103 939.917358 2 1066.000603 1203.185913 3 1067.218136 904.953735 2 1072.945335 861.521729 2 1093.883982 1001.507813 2 1096.774194 951.890259 2 1104.646330 849.572144 2 1105.909843 994.161987 2 1105.965432 11573.938477 27 1106.966746 2439.671387 6 1134.401960 950.325439 2 1150.031025 774.906006 2 1150.812459 822.806030 2 1151.041143 860.639893 2 1154.887302 792.698486 2 1165.985321 9775.612305 23 1166.986407 1682.934204 4 1167.988784 828.036743 2 1185.213276 1007.348267 2 1186.864716 780.571655 2 1197.574079 761.372192 2 1198.302589 781.760864 2 1205.956640 4632.985840 11 1206.962121 1720.653076 4 1225.975109 811.747681 2 1232.358203 808.885010 2 1234.461473 846.720459 2 1255.936578 1002.888672 2 1261.005776 1085.858887 3 1265.450594 899.169678 2 1265.978062 18201.906250 43 1266.020614 1022.164673 2 1266.982865 3887.199219 9 1267.016947 1442.066040 3 1267.980333 819.786621 2 1275.477521 799.680176 2 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