MassBank Record: KNA00700



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

ACCESSION: KNA00700
RECORD_TITLE: 2-Oxoglutaric acid; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.19, 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-Adenosyl-L-homocysteine (exact mass = 384.12159) 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$CHROMATOGRAPHY: RETENTION_TIME 8.890607 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 145.013794
PK$SPLASH: splash10-000t-0915051100-f82c99c58327e411a2bc PK$NUM_PEAK: 783 PK$PEAK: m/z int. rel.int. 101.020436 7312.948242 5 101.022163 1397.443115 1 101.022930 7229.338379 5 101.024465 267299.937500 187 101.025424 8965.574219 6 101.025999 8232.375000 6 101.027726 3324.828125 2 101.042116 946.420410 1 102.027722 10672.209961 7 102.295384 873.414063 1 102.512900 726.603638 1 103.028610 1280.013672 1 103.920096 2354.127930 2 104.195847 835.310181 1 105.037852 721.535767 1 105.812125 851.893799 1 107.036116 2255.353027 2 107.417909 751.292480 1 108.242522 820.954956 1 108.620314 726.968872 1 109.530272 738.685425 1 109.815838 762.357544 1 109.986058 759.083252 1 110.345862 773.125977 1 111.693518 874.436646 1 112.539073 764.216187 1 112.956156 1119.697876 1 113.842963 807.726440 1 114.930203 897.109375 1 114.951622 6499.804688 5 115.616012 970.955444 1 116.430595 805.665894 1 117.710436 833.332153 1 117.909262 747.952515 1 118.041205 969.917969 1 118.587784 919.821899 1 123.622040 777.808594 1 127.020471 899.040039 1 127.919920 1287.760986 1 128.078881 828.210327 1 130.865923 776.944824 1 131.135036 824.035034 1 131.206845 784.439087 1 131.867518 898.919922 1 133.158332 863.813721 1 134.040574 3394.879639 2 134.042040 3300.189209 2 134.043506 1566.193359 1 134.044679 3678.567871 3 134.047025 169603.921875 119 134.048491 2747.049561 2 134.049370 3329.536621 2 134.050543 749.483398 1 134.051130 1098.247437 1 134.052009 1832.347778 1 135.043914 2506.798096 2 135.050140 7661.320313 5 135.926128 790.614258 1 136.972255 973.509766 1 138.626812 758.979492 1 138.979953 1423.123413 1 139.891704 1752.033569 1 142.946173 1482.011353 1 143.887187 754.318726 1 143.947533 812.204834 1 143.951122 1236.859253 1 144.862227 979.285400 1 144.922528 2833.555664 2 144.962749 827.821899 1 144.966047 988.649658 1 144.983526 5454.780762 4 144.992101 990.677246 1 144.992761 915.789307 1 144.994081 1451.524536 1 144.994740 1628.383057 1 144.997709 1193.363647 1 144.998369 761.017822 1 145.001668 2700.673584 2 145.003317 2634.473389 2 145.004637 2485.302490 2 145.005956 5999.531250 4 145.008266 17044.990234 12 145.011565 31754.677734 22 145.013874 1424655.375000 999 145.016514 36298.007813 25 145.019153 16527.228516 12 145.021133 3533.489014 2 145.022123 3570.288574 3 145.022783 3790.910156 3 145.024762 2026.213745 1 145.025752 1836.827026 1 145.027402 915.591187 1 145.030042 1685.345337 1 145.033672 1325.036255 1 145.035322 1503.346436 1 145.044232 5907.685547 4 145.105307 2966.319824 2 145.157829 849.250732 1 145.425506 770.022949 1 145.890149 1844.255981 1 146.013075 777.637939 1 146.014408 1043.746460 1 146.017075 58683.546875 41 146.020075 1174.319092 1 146.112127 803.406982 1 147.011861 946.061157 1 147.017923 9013.683594 6 148.899926 1151.887573 1 148.952117 1981.168823 1 151.006738 4841.300293 3 151.016205 2926.128662 2 151.399811 741.998901 1 152.966818 2604.810059 2 152.995059 1106.801758 1 155.029110 1306.555908 1 156.894379 964.364014 1 158.892611 1716.310791 1 158.924781 2613.725098 2 159.606790 844.482788 1 159.893276 1121.047485 1 160.418651 994.321167 1 160.892241 2366.494141 2 160.990606 16093.972656 11 160.992536 993.770386 1 161.002957 1027.753418 1 161.214676 900.180176 1 161.893591 1314.656006 1 162.109020 816.277222 1 162.680247 814.411865 1 162.892928 3572.755859 3 162.969548 5081.220703 4 163.024591 7924.340332 6 164.894756 1434.826416 1 166.282013 772.841675 1 166.995669 28754.490234 20 166.997708 1172.885254 1 166.998931 766.982422 1 168.961750 3561.143311 2 169.628032 822.055176 1 169.981282 1444.015503 1 170.977540 11242.581055 8 171.024012 17820.535156 12 171.156350 793.393066 1 171.977470 1439.461426 1 172.026908 1415.694702 1 172.974162 984.568970 1 175.801236 935.672119 1 177.738061 879.510132 1 180.961608 2181.822754 2 182.169853 817.064453 1 184.363008 1831.434448 1 184.989838 1069.687378 1 186.636466 806.263794 1 187.103164 774.700195 1 188.037931 2658.356689 2 188.522125 896.850586 1 189.453763 784.799316 1 190.981848 1005.092651 1 192.990127 1117.337891 1 194.995778 2017.169556 1 196.956591 1035.837402 1 198.090514 927.210815 1 198.989019 1037.781128 1 199.018720 5446.688965 4 200.984684 29253.269531 21 201.007296 889.944092 1 202.929121 890.519043 1 204.980622 2670.929199 2 205.944334 975.717407 1 206.884495 879.534180 1 206.940727 17907.685547 13 208.956471 1589.447998 1 208.992428 1602.840332 1 211.000652 2912.428223 2 211.890003 908.870361 1 213.910681 938.487793 1 218.903614 1057.111328 1 220.664200 813.985962 1 221.609176 952.998657 1 224.179922 1151.973511 1 224.951139 5376.324707 4 224.960063 1161.538086 1 225.780814 877.874023 1 226.086221 862.321045 1 227.981166 1115.742432 1 228.979475 2626.514404 2 230.354471 1032.497314 1 231.935298 1131.588867 1 234.964376 744.957275 1 234.971861 1931.267456 1 236.987436 1272.678345 1 240.845581 739.741699 1 243.008210 15710.831055 11 244.011863 1100.345703 1 246.037912 1135.901978 1 246.972394 860.723022 1 248.059033 10640.396484 7 250.313036 819.236450 1 250.941221 1476.674316 1 251.218583 829.868896 1 251.403746 847.999268 1 252.946406 1052.753662 1 253.557836 746.274902 1 255.501910 967.316528 1 256.807816 835.977417 1 257.081724 884.072510 1 258.136296 876.440308 1 259.021646 11891.047852 8 262.966336 1541.833740 1 264.961966 1007.452637 1 267.587203 930.244873 1 268.011953 1211.154297 1 269.078682 7421.848145 5 270.231505 968.314941 1 271.057565 10921.397461 8 271.961970 3144.232666 2 272.956090 4017.136230 3 272.968870 2569.167969 2 275.016751 1156.568237 1 275.909020 745.872070 1 275.999092 1557.409668 1 280.817202 776.236084 1 280.859882 11142.791016 8 280.863439 904.149170 1 280.977303 1267.926880 1 284.007449 1396.366699 1 284.025535 2057.202148 1 284.992035 2404.792969 2 290.904435 957.603149 1 290.961625 5242.869141 4 290.967251 1277.458374 1 291.034778 48679.339844 34 291.039468 1716.833496 1 292.038249 3567.489502 3 293.990337 1074.339478 1 294.950758 1727.140747 1 296.835525 841.188965 1 296.919603 781.087524 1 298.870154 6239.685059 4 298.929709 1081.921265 1 300.001811 955.015381 1 300.833088 757.912354 1 301.609428 804.376221 1 302.737784 847.410645 1 302.925961 1124.668701 1 306.048792 2968.611816 2 306.075094 1735.244751 1 306.874875 3361.651123 2 308.561681 737.697021 1 309.026093 877.618652 1 309.045594 20787.958984 15 309.985905 996.600708 1 310.048814 1738.262329 1 310.779336 815.246094 1 312.265869 865.800293 1 313.004245 3205.198486 2 313.016800 90907.664063 64 313.025170 1534.946045 1 313.258634 820.050659 1 314.004741 890.760864 1 314.020510 8317.884766 6 314.639606 985.745361 1 314.894936 829.832764 1 314.986804 1147.537964 1 314.993142 61084.234375 43 315.020605 1962.363159 1 315.995768 5825.541504 4 316.036100 803.032837 1 316.880594 1066.707886 1 316.940283 1602.372681 1 316.996790 1508.863159 1 317.030915 2221.139160 2 318.022935 1711.339233 1 321.643055 778.219482 1 322.421522 935.662598 1 323.000922 1266.564575 1 324.885669 1415.208984 1 327.056105 4219.714844 3 328.043944 8379.437500 6 328.569922 850.069946 1 328.982146 19282.392578 14 328.990037 3486.544189 2 329.047542 1256.398071 1 329.985526 2349.389404 2 330.060285 2062.389648 1 331.027637 5201.050781 4 331.110719 972.300903 1 332.956779 1634.724854 1 332.991217 5736.380371 4 333.955350 1078.229126 1 333.994556 897.638550 1 334.731526 808.741455 1 334.951471 17868.080078 13 334.986219 1117.265015 1 334.998961 10263.798828 7 335.040668 1259.298828 1 335.950892 1884.535034 1 336.002086 1321.137573 1 336.885858 1864.555786 1 336.909223 790.898682 1 337.980809 3210.674805 2 339.952193 1458.757202 1 340.627011 752.516235 1 342.958562 2667.103516 2 343.945850 15808.864258 11 343.956696 1427.371826 1 344.538337 805.296753 1 344.954352 55451.039063 39 345.957571 3414.259766 2 346.045120 843.208374 1 346.054849 101477.539063 71 346.064579 1588.876953 1 346.074310 780.059204 1 346.913894 2195.870117 2 347.057990 10179.871094 7 347.983314 2509.479492 2 348.952981 911.919312 1 349.037973 2054.764648 1 350.962891 1713.988159 1 350.966617 2103.072266 1 351.001402 7385.744141 5 351.232605 819.055054 1 351.966255 2413.476318 2 352.948872 989.484741 1 352.961400 29204.287109 20 353.962029 1544.518677 1 353.965803 1589.719727 1 354.959338 1171.010376 1 355.991322 3966.819336 3 360.884969 2976.718018 2 362.924532 1102.024048 1 364.940598 928.801147 1 366.118338 16703.037109 12 366.936325 10675.130859 7 367.122311 1321.839111 1 368.134422 7036.971680 5 369.011404 2323.179688 2 369.137325 1498.135010 1 378.896485 36218.542969 25 379.898948 1301.001831 1 382.722292 975.192139 1 382.982708 1380.298096 1 383.032273 832.886963 1 383.036522 801.566650 1 383.080432 1312.503418 1 383.091765 4600.146973 3 383.094598 4684.988281 3 383.100265 8586.498047 6 383.113015 598678.250000 420 383.120099 13288.994141 9 383.124349 9633.255859 7 383.137101 4989.959961 3 383.144185 1032.804077 1 383.148436 851.420288 1 383.243389 1262.993408 1 384.095289 1103.329834 1 384.116623 86207.640625 60 384.123734 1610.123413 1 384.128001 1616.631592 1 384.152183 862.793213 1 385.108472 16528.541016 12 385.115611 3149.308350 2 385.119895 3454.002197 2 385.311304 960.910034 1 386.112769 2502.822510 2 394.890259 1341.618408 1 396.905345 1259.207764 1 401.589563 907.548828 1 402.009540 1337.199707 1 405.094197 6577.299316 5 406.100415 1052.684082 1 406.160722 905.643555 1 408.010441 10481.586914 7 408.202028 946.106201 1 409.013485 1049.626709 1 412.915411 3002.361328 2 414.913691 1535.231323 1 415.915070 2321.696533 2 416.913645 4144.245605 3 417.915821 1662.787354 1 418.887598 827.046997 1 418.913515 4887.158691 3 420.914756 1081.166748 1 424.982015 2956.863525 2 426.021747 9028.100586 6 427.023617 2777.840088 2 427.076971 2255.707520 2 430.938164 1708.302490 1 431.870945 846.665894 1 435.606753 822.908569 1 437.032485 11506.160156 8 438.035359 1050.702393 1 439.026048 1170.448608 1 443.045506 1021.900879 1 445.039603 10965.036133 8 447.962924 979.292725 1 448.004127 1059.225708 1 450.938664 717.217163 1 455.092036 734.948730 1 457.077632 1231.577759 1 461.001974 2137.466064 1 467.071655 1850.192261 1 467.174657 919.060181 1 469.070993 776.483032 1 473.042276 871.628540 1 478.900331 1066.807007 1 478.977562 2350.747314 2 479.975311 1303.874146 1 480.972194 24260.156250 17 481.079827 9035.521484 6 481.970186 982.387207 1 481.978183 2684.819580 2 482.008171 2195.169189 2 482.084154 1434.385376 1 482.995353 1901.385620 1 483.005380 1502.955322 1 484.001664 15374.070313 11 485.005069 2777.086182 2 485.999452 1663.302002 1 486.023744 1419.048096 1 489.919616 860.916870 1 489.938055 1977.972534 1 490.976428 937.588013 1 492.075844 1358.795898 1 496.026067 936.894043 1 500.961181 1618.825806 1 501.067118 1629.509155 1 502.954163 7528.028320 5 503.959392 2228.676758 2 504.903328 1213.864502 1 504.920476 1756.237183 1 504.939769 124902.234375 88 504.956918 1997.694214 1 504.993365 1539.126709 1 505.942359 11581.054688 8 506.943625 3102.707275 2 508.850984 808.578735 1 508.991975 1229.923828 1 509.993608 1490.446411 1 510.991654 1640.822388 1 511.124802 1735.274780 1 512.139310 2724.810547 2 513.884563 752.610352 1 513.950596 24120.242188 17 514.058478 1668.780151 1 514.137759 897.319824 1 514.155380 3282.393311 2 514.953662 1770.274780 1 515.428660 820.905151 1 516.034960 1532.678833 1 517.061907 12085.663086 8 517.441966 4669.606445 3 518.065189 1150.320557 1 518.892695 1476.181763 1 522.949390 47179.730469 33 523.125667 1675.622314 1 523.231928 871.987671 1 523.951737 4926.695313 3 524.321271 800.777710 1 524.954695 1366.562012 1 529.062135 4417.703613 3 529.115018 1653.944702 1 529.119617 1657.552368 1 529.135714 156014.562500 109 529.154111 2373.522461 2 529.904616 1249.272583 1 529.927663 2778.380127 2 529.946101 190647.281250 134 529.964541 3116.335938 2 529.982982 989.335571 1 530.068281 1031.337646 1 530.137458 28235.751953 20 530.947838 13558.493164 10 531.130487 5498.437988 4 531.947781 2514.378662 2 531.961689 2787.184570 2 532.135584 1438.442627 1 533.890895 1722.450806 1 534.121706 2192.412598 2 534.366669 858.304443 1 534.999685 1309.058228 1 535.128294 6234.564453 4 535.992346 1711.722656 1 536.639997 906.463867 1 537.121802 3507.233398 2 540.033420 1633.920044 1 540.038162 1617.877563 1 540.052389 193027.843750 135 540.064244 4086.430176 3 540.071358 2466.583740 2 541.056774 27174.437500 19 542.056810 3024.980469 2 543.705757 935.363159 1 547.144766 5915.967285 4 547.955692 34761.355469 24 548.960345 3818.937500 3 550.943751 9174.340820 6 551.102594 2978.365479 2 551.117260 65893.281250 46 552.106114 755.168457 1 552.120820 9374.098633 7 553.092717 64177.277344 45 553.109920 1624.990479 1 553.117293 1682.405518 1 554.096752 11381.890625 8 555.088698 2391.686523 2 558.063134 21375.867188 15 558.898464 2855.077881 2 559.065755 2314.059326 2 560.958613 1007.229126 1 562.034496 2220.018066 2 566.129830 909.387451 1 566.552524 936.685181 1 567.001199 1079.383667 1 567.082834 12243.399414 9 568.086847 2188.933594 2 569.078139 1437.801636 1 569.126874 8167.504395 6 569.938331 1261.975464 1 570.993761 3993.312500 3 571.055633 6766.524414 5 572.054710 8034.980957 6 572.077975 1958.577271 1 573.051227 93261.945313 65 573.097881 6272.363770 4 574.055548 13870.976563 10 574.102324 1864.041138 1 575.046879 6930.779297 5 575.072933 2657.610107 2 575.951981 11007.706055 8 576.953467 1303.339722 1 580.050182 1831.864868 1 581.059735 3478.679688 2 582.045395 24663.056641 17 582.066620 965.708252 1 583.054844 58821.257813 41 584.056253 8821.837891 6 585.049551 1532.191162 1 591.060182 2109.674072 1 595.999402 3408.066162 2 601.025848 1087.114746 1 602.436939 862.314209 1 604.217623 1303.833130 1 604.313039 806.230713 1 605.035003 2363.519531 2 606.234576 1799.296021 1 609.908841 993.833130 1 611.142925 2795.596924 2 619.977751 2692.061768 2 620.018584 2481.618408 2 632.642498 928.108032 1 643.143318 2913.773438 2 643.334414 812.313599 1 644.566248 923.289917 1 650.960767 26154.101563 18 651.962899 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