MassBank Record: KNA00792



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

ACCESSION: KNA00792
RECORD_TITLE: DL-Isocitric 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] Isocitrate (exact mass = 192.027) and CDP (exact mass = 403.01818) 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$NAME: Isocitrate CH$NAME: Isocitric acid CH$NAME: 1-Hydroxytricarballylic acid CH$NAME: 1-Hydroxypropane-1,2,3-tricarboxylic acid CH$NAME: DL-Isocitric acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H8O7 CH$EXACT_MASS: 192.02700 CH$SMILES: OC(=O)CC(C(O)=O)C(O)C(O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) CH$LINK: CAS 320-77-4 CH$LINK: CHEBI 30887 CH$LINK: KEGG C00311 CH$LINK: KNAPSACK C00001188 CH$LINK: NIKKAJI J95.796H CH$LINK: PUBCHEM 3605 CH$LINK: INCHIKEY ODBLHEXUDAPZAU-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.880630 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 191.019104
PK$SPLASH: splash10-0006-0901310000-c6d132fd5b34eedf1837 PK$NUM_PEAK: 573 PK$PEAK: m/z int. rel.int. 101.024465 7572.765137 5 103.040071 2601.865723 2 103.255805 881.226929 1 103.319268 948.938843 1 103.920096 1398.161987 1 106.657187 917.495361 1 106.943493 1096.623169 1 107.752072 810.664917 1 110.035980 1115.650024 1 111.005131 1264.309570 1 111.006899 4252.311523 3 111.007562 3232.804932 2 111.008667 88803.062500 55 111.009993 3205.498535 2 111.010656 4203.360352 3 111.012424 984.488892 1 111.019937 1569.561523 1 111.685935 958.917725 1 112.012000 1561.505493 1 112.042019 856.330444 1 112.937107 1306.991455 1 112.985421 1700.366089 1 113.955266 977.986816 1 114.951389 7588.869141 5 117.019328 28754.181641 18 117.020523 1552.013916 1 117.021241 1793.257080 1 118.022792 1168.875977 1 121.873910 903.310059 1 123.223094 841.103394 1 123.467154 883.151978 1 123.891773 818.105347 1 124.007270 1137.534912 1 124.015098 2243.372559 1 124.077221 832.921631 1 124.571688 806.875488 1 128.964156 1539.413086 1 129.016467 930.750854 1 129.019236 24282.826172 15 131.953961 800.254150 1 134.046731 5481.782227 3 135.720970 856.125488 1 136.971952 2734.423828 2 138.229255 824.038208 1 138.973143 818.264038 1 138.979953 1225.871460 1 139.341592 826.419800 1 139.541936 845.718628 1 140.964427 1007.586426 1 140.966957 1906.234131 1 142.249662 894.434448 1 144.555378 832.553345 1 145.747763 802.525879 1 145.890482 1782.964844 1 147.029711 2013.260986 1 148.359028 887.504517 1 148.952117 5556.873535 3 150.979747 2347.815186 1 151.006738 981.399536 1 151.016205 1539.208374 1 152.004165 858.429688 1 152.771131 894.675415 1 153.294755 867.147583 1 154.998116 19038.904297 12 156.001543 881.740601 1 156.894379 2110.582764 1 156.959003 15549.511719 10 157.135996 936.227051 1 157.467359 822.669312 1 157.962432 923.523071 1 158.925159 29331.880859 18 159.136585 834.265259 1 159.893658 1876.604004 1 160.892241 3365.549561 2 161.893591 1509.948120 1 162.892928 4666.864258 3 162.951076 1298.909180 1 163.970945 1010.777588 1 164.895156 1120.057129 1 164.966788 10178.272461 6 166.135461 984.453857 1 167.020543 14685.988281 9 167.996608 1858.381104 1 168.961750 4365.344238 3 170.507551 939.724243 1 172.163399 856.301514 1 172.953533 1993.720215 1 172.976741 1285.155640 1 172.997804 1018.046875 1 172.999953 1192.772339 1 173.002533 1715.423462 1 173.005112 2326.096436 1 173.008982 91210.648438 57 173.011131 2445.552734 2 173.012421 2499.802734 2 173.020591 808.679199 1 174.012065 2616.717529 2 175.135944 855.267456 1 180.961608 6380.238770 4 181.883111 833.253540 1 182.977564 2355.082520 1 184.372940 1977.904053 1 184.478935 846.567017 1 184.954191 1017.314819 1 186.490109 840.382324 1 187.041288 2321.364014 1 188.554406 819.543945 1 188.948802 849.044922 1 190.255409 1082.284180 1 190.790015 841.922729 1 190.881162 2787.099365 2 190.945951 1212.138916 1 190.973371 8715.520508 5 190.985837 1372.692383 1 190.987333 970.320313 1 190.988829 1008.634521 1 190.989827 1229.457642 1 190.996808 1825.826904 1 190.999800 1758.807617 1 191.001795 2053.070313 1 191.003790 1554.359009 1 191.007281 7845.437988 5 191.010773 16787.802734 10 191.012768 6333.000000 4 191.014763 49919.957031 31 191.019252 1598758.625000 999 191.023242 54860.984375 34 191.027233 16138.041992 10 191.031722 7516.279297 5 191.033717 2055.598145 1 191.036711 2548.488281 2 191.037708 1753.142578 1 191.040701 1246.693115 1 191.042198 910.455200 1 191.043695 1357.884888 1 191.046688 933.180786 1 191.048684 1139.852783 1 191.051677 1370.046875 1 191.065149 8239.451172 5 191.087604 1160.906982 1 191.128034 903.063599 1 191.157491 2798.152100 2 191.235911 1003.239502 1 192.018238 2856.574219 2 192.019746 1886.047852 1 192.022260 78234.101563 49 192.026785 2526.830078 2 192.989620 1464.053589 1 193.023055 15925.592773 10 194.643860 912.018677 1 194.990634 1090.735596 1 194.996292 2345.180176 1 199.485272 861.290894 1 200.948621 6454.030273 4 206.081204 2933.821777 2 206.721552 821.923096 1 206.960976 2317.603271 1 207.960232 2331.220947 1 208.951335 1128.008423 1 208.956471 23434.910156 15 209.956436 1244.170654 1 211.000652 4630.797363 3 211.093333 839.128906 1 213.000957 2175.915527 1 217.015354 1123.144409 1 223.948000 926.704346 1 226.927357 2142.074219 1 227.032021 2861.032227 2 228.965729 2587.072021 2 232.987266 1702.423706 1 234.102565 897.359741 1 234.935799 2438.842285 2 235.991831 882.234009 1 236.987436 1924.248535 1 239.999704 1155.632324 1 240.569705 810.391846 1 243.941304 986.008179 1 244.938436 15267.434570 10 245.956269 4357.321777 3 246.935000 1882.006104 1 248.938266 1432.330444 1 248.987249 1235.952271 1 252.884093 889.593140 1 252.946406 18564.505859 12 252.950206 813.486694 1 254.943416 1234.499634 1 256.961057 1124.184937 1 257.288222 804.544922 1 257.982785 5829.692383 4 258.097122 985.248047 1 258.985420 808.044678 1 260.253102 892.485718 1 262.948613 1324.889771 1 263.895300 948.112671 1 263.931751 882.094360 1 267.958079 836.633423 1 269.078682 1579.888550 1 271.058408 2399.611572 1 272.088270 2028.800537 1 272.956090 4996.719727 3 277.023290 990.472290 1 280.021399 1010.022705 1 280.858993 3866.422119 2 280.977303 3087.304932 2 284.955679 2432.455322 2 287.649220 920.014526 1 288.039502 1045.983765 1 288.985737 1525.371460 1 289.036791 8321.917969 5 290.967251 2732.688965 2 293.996051 1332.502075 1 294.992872 3767.936768 2 298.870154 1807.583984 1 298.932639 1131.709717 1 300.927747 9434.484375 6 301.068833 1879.055664 1 301.971956 3513.287354 2 302.611436 890.528809 1 302.965809 4006.811279 3 304.032672 2874.604492 2 306.076106 6767.030762 4 306.874875 1295.947266 1 308.935794 932.909790 1 309.934355 899.612915 1 310.967809 2305.846191 1 311.197937 835.237915 1 315.899215 1128.769775 1 316.879529 824.472412 1 318.938893 10533.513672 7 319.034690 932.464478 1 319.078835 2664.814209 2 320.972762 1737.677734 1 322.043400 6978.570313 4 323.027245 18451.298828 12 324.031034 970.604736 1 324.038748 1928.326416 1 324.967555 3350.831299 2 325.957058 842.035156 1 328.043944 1221.797363 1 329.581589 855.064575 1 329.866644 888.705933 1 332.901689 1025.791626 1 335.048779 5254.800781 3 338.987934 3342.808594 2 344.954352 1195.456299 1 346.043903 981.057007 1 346.054849 62752.449219 39 346.062147 1399.739990 1 346.064579 1660.366333 1 347.038446 1330.461792 1 347.051882 1072.003052 1 347.057990 5522.974121 3 356.514726 819.837280 1 358.131572 883.415894 1 359.036005 1487.695313 1 359.047573 44877.699219 28 359.054000 961.940552 1 360.049688 5343.838867 3 362.049623 9903.222656 6 362.345251 833.282104 1 362.963722 980.664917 1 363.052578 931.339478 1 364.961674 4555.170410 3 366.934997 1215.775146 1 370.379893 908.900146 1 373.839390 857.402344 1 374.442357 825.399780 1 378.896485 13419.918945 8 381.029021 3781.869873 2 382.034321 862.086792 1 382.972796 1593.640381 1 383.035106 1050.534180 1 383.045020 65979.179688 41 383.053519 1062.262573 1 383.057768 1273.097290 1 384.000019 18397.513672 11 384.048360 6250.228027 4 385.002835 1790.555176 1 385.049938 1712.596802 1 386.015315 933.782471 1 386.906672 817.472656 1 387.017409 1985.325684 1 388.992751 1055.876831 1 390.035575 8220.098633 5 391.024157 1063.938843 1 391.031461 37949.164063 24 391.044609 895.999268 1 392.035566 4593.771973 3 400.944145 931.943970 1 401.015444 928.934692 1 401.869474 1004.461060 1 401.985175 2725.685791 2 401.997357 9700.380859 6 402.001925 6577.957031 4 402.009540 393684.437500 246 402.018677 6081.321289 4 402.023246 8300.558594 5 402.030860 1497.334229 1 402.035429 2675.268066 2 402.149678 1069.424683 1 402.981353 1475.571167 1 403.013451 38640.707031 24 403.022622 904.736572 1 404.013456 5641.415039 4 405.014107 3182.070557 2 405.027967 63385.593750 40 405.035668 1294.355713 1 406.030847 6161.059082 4 406.990915 4055.110596 3 407.003325 8413.256836 5 407.032802 1212.561279 1 408.010441 9728.416992 6 408.950980 2366.048096 1 409.000983 873.267578 1 409.066626 8081.227051 5 409.454557 885.184937 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443.933059 865.172974 1 444.950927 856.480713 1 446.941850 882.211060 1 446.948990 992.270386 1 448.944367 11984.962891 7 448.991097 2408.950439 2 450.947710 1381.960449 1 455.385653 863.735596 1 457.939194 1936.136719 1 458.831046 840.336792 1 458.946194 13514.494141 8 459.949064 1521.667969 1 463.936959 3159.595215 2 470.924832 1055.892090 1 474.911909 885.261353 1 478.876572 814.522095 1 480.882526 1800.770996 1 480.928353 2546.310059 2 481.932206 858.462524 1 483.139779 847.782715 1 499.977578 1003.713745 1 500.927288 1207.048340 1 502.807153 821.756226 1 504.939769 69203.562500 43 505.942359 7180.807129 4 506.941468 1126.790894 1 507.926238 1020.886963 1 508.924726 1154.562744 1 513.950596 15598.166992 10 514.069488 1048.492432 1 514.082701 2644.613525 2 514.953662 1392.065796 1 515.055234 1407.009766 1 518.042911 1039.393066 1 520.944321 852.350220 1 522.949390 39764.855469 25 523.954002 3322.185791 2 524.954695 1276.140259 1 529.927663 1307.534424 1 529.946101 58221.265625 36 529.964541 1076.389648 1 530.950149 3189.439941 2 531.961689 2859.310059 2 533.893226 2407.027588 2 535.025403 828.705078 1 536.053306 970.695190 1 537.037145 2964.755859 2 538.080287 1718.304443 1 540.052389 29740.322266 19 541.056774 4128.662109 3 542.901853 1718.168579 1 543.619539 860.257568 1 544.951015 1017.840820 1 547.955692 22860.216797 14 548.960345 1941.351318 1 550.943751 5470.981445 3 551.075708 1152.884766 1 554.938007 970.309692 1 558.063134 23079.669922 14 558.898464 1683.255371 1 559.068252 2933.593994 2 559.835761 871.771118 1 559.955905 1772.830811 1 560.063567 5445.154297 3 560.895865 929.195313 1 561.066564 1088.289917 1 562.293874 927.186035 1 564.654120 953.482056 1 570.038600 2981.214600 2 572.080560 1692.974365 1 573.082329 1020.077881 1 575.949369 6070.438965 4 581.997644 2443.265137 2 592.000647 2153.534912 1 594.036006 10892.640625 7 594.972617 1027.136963 1 597.053654 5315.694824 3 598.058200 1172.971191 1 598.146633 814.270996 1 598.987725 1675.377686 1 600.928426 1548.159912 1 601.340543 1148.465332 1 603.001648 853.111450 1 603.981986 1689.501709 1 604.150284 2537.832275 2 604.992830 1023.498779 1 605.153113 970.119141 1 606.166899 4508.161621 3 607.169102 1300.635864 1 611.142925 20755.679688 13 611.577025 851.502075 1 612.148914 3839.733154 2 613.016856 1442.583496 1 613.697029 813.621826 1 616.018680 8503.960938 5 618.993142 1597.593140 1 619.036787 2924.332764 2 619.977751 2947.733643 2 620.018584 10912.547852 7 621.023186 2126.436279 1 626.136283 994.192871 1 626.974828 1358.297607 1 628.067755 1682.132202 1 628.148055 1783.428467 1 635.006072 1060.787964 1 637.951814 2341.017334 1 638.027928 7923.020020 5 640.970219 1190.742188 1 641.019276 2050.300781 1 644.161421 936.989380 1 647.955731 5007.942383 3 650.083056 1622.478638 1 650.973319 2625.333984 2 662.099904 9717.844727 6 662.953696 1393.806274 1 663.105295 1304.591553 1 669.935599 1227.605591 1 672.910293 1142.008179 1 675.108765 807.558228 1 680.107456 1036.451660 1 682.590583 875.406616 1 692.109598 2161.234863 1 693.118631 966.157593 1 694.126417 1503.384399 1 694.890621 1112.380981 1 696.964807 32354.847656 20 697.970544 2212.179199 1 698.971478 1952.047119 1 703.832165 968.782349 1 705.978439 6275.307617 4 710.128900 935.323242 1 721.973260 26299.677734 16 722.974866 5029.707520 3 733.853458 908.945801 1 742.068353 13457.445313 8 743.069983 2842.498291 2 743.954783 1978.555908 1 748.100953 1203.284668 1 749.072217 1707.147583 1 750.923227 1074.323120 1 766.105670 8297.014648 5 767.112220 1131.910278 1 768.056406 972.470337 1 775.236519 1000.578247 1 782.443353 830.395264 1 789.080681 1646.735840 1 790.040555 916.452393 1 790.548445 944.587280 1 793.935658 965.206055 1 801.941483 1028.037476 1 805.026695 1562.458496 1 808.042945 2053.505127 1 808.116724 14843.925781 9 808.364173 926.305298 1 809.120249 3355.607666 2 829.978188 1745.077393 1 833.045028 1275.944214 1 834.295647 941.844360 1 838.972759 1469.881958 1 839.988327 890.761230 1 842.403662 939.959717 1 842.986003 882.538696 1 854.128469 7568.784668 5 855.129167 2486.536865 2 857.083696 809.895386 1 861.027232 1536.469849 1 866.119036 1101.578735 1 884.141689 1079.310547 1 888.994348 2257.414063 1 889.996761 1242.146118 1 907.956577 1136.420410 1 913.997995 5654.946289 4 918.462216 1230.020874 1 934.093753 2612.376465 2 935.097789 1009.901367 1 999.532179 924.015381 1 999.777006 1211.120728 1 1001.864670 915.256714 1 1005.969235 7012.737305 4 1037.658959 1062.747070 1 1038.385582 820.788818 1 1052.589278 868.036621 1 1053.047514 1028.957886 1 1059.044939 976.642944 1 1069.038444 966.740356 1 1105.965432 11971.339844 7 1106.966746 4609.562988 3 1112.000781 921.737793 1 1152.488589 881.528809 1 1165.985321 5573.810547 3 1166.986407 1327.575439 1 1205.956640 5779.237305 4 1206.962121 2187.792725 1 1221.276719 930.741699 1 1222.987971 880.896729 1 1244.569463 912.701294 1 1254.827305 809.839233 1 1255.953397 1983.895020 1 1265.978062 15673.871094 10 1266.982865 5814.833008 4 1293.893854 845.547241 1 1304.199129 916.224365 1 1305.953902 2439.264893 2 1319.549757 906.814453 1 1324.490085 1002.980957 1 1365.974981 13175.655273 8 1366.977040 3299.293213 2 1387.759785 853.668213 1 1411.491520 952.268799 1 1460.016965 1045.047729 1 1465.969084 5901.275391 4 1466.966411 1746.245117 1 1468.538734 1101.085449 1 1475.902630 823.488403 1 1483.624313 936.791992 1 1487.757228 1066.726318 1 1497.563002 995.139160 1 //