MassBank Record: KNA00420



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

ACCESSION: KNA00420
RECORD_TITLE: DL-Isocitric acid; LC-ESI-ITFT; MS; POS
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

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$LINK: INCHIKEY ODBLHEXUDAPZAU-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID60861871
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 8.835305 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 175.023941
PK$SPLASH: splash10-00fu-0940000000-87906546b4e9262f0015 PK$NUM_PEAK: 565 PK$PEAK: m/z int. rel.int. 100.112037 83864.359375 23 101.023355 51297.917969 14 101.059613 1862.004517 1 101.096083 62382.515625 17 101.115477 1902.335571 1 102.033943 7572.748535 2 102.091396 26517.136719 7 103.075187 10896.106445 3 106.023038 2004.590942 1 107.067275 1934.856323 1 107.068531 1889.015747 1 107.070205 189584.687500 52 108.080734 2816.039063 1 113.059480 6208.058594 2 114.073296 2337.604492 1 114.127856 2200.818115 1 115.112240 2649.003174 1 116.052719 2136.101563 1 118.086052 5594.267090 2 118.087022 2488.405029 1 118.942645 6342.419922 2 121.049220 2996.577881 1 121.064566 4655.642090 1 123.055343 40746.835938 11 123.080357 5082.913086 1 124.039183 3552.563477 1 124.096870 21975.605469 6 125.986214 4827.137207 1 126.950350 1852.648315 1 127.111528 3247.506104 1 128.070565 4636.537109 1 128.107257 22843.449219 6 129.018350 225115.859375 62 129.020564 3718.663574 1 129.052403 75340.062500 21 129.127480 46332.824219 13 130.021769 3529.948975 1 130.122362 1939.337524 1 132.066053 2429.827881 1 132.066913 1975.601196 1 132.102468 2400.216309 1 133.067897 2028.483276 1 133.079496 28919.009766 8 134.081185 5565.761230 2 134.082358 1975.393188 1 134.986925 3250.173828 1 135.044710 2509.650391 1 136.021654 10426.116211 3 136.061816 67801.039063 19 136.507780 28660.544922 8 136.953217 4190.510254 1 137.018327 4036.797852 1 137.040141 2223.980225 1 137.041353 2445.199951 1 137.043475 9223.442383 3 137.045899 868095.562500 238 137.048323 11938.594727 3 137.050748 3147.953613 1 137.051354 3173.958984 1 137.073783 5607.504395 2 137.127755 2016.529419 1 137.132609 180349.953125 49 137.135035 2418.011230 1 138.049275 19034.074219 5 138.136019 5178.146484 1 139.050083 21143.146484 6 139.112045 1958.228638 1 139.982321 2916.353027 1 141.958490 57249.468750 16 142.123164 2073.077881 1 143.061963 2429.344727 1 143.070690 1895.417847 1 143.143122 3865.263184 1 145.097337 23914.396484 7 145.122760 2241.075195 1 145.512871 5153.513672 1 146.045137 2014.136108 1 147.026160 2905.508789 1 147.028854 393837.968750 108 147.031548 4705.381836 1 147.059839 2562.410889 1 148.032409 9712.308594 3 149.016032 2020.596069 1 149.019468 3480.845947 1 149.023592 205299.312500 56 149.032182 7943.763672 2 149.038025 1926.288696 1 149.044898 5967.139648 2 149.952594 2267.968994 1 150.021986 32432.865234 9 150.026498 7102.839355 2 150.040383 2012.130493 1 150.058089 3172.400879 1 151.096730 15420.502930 4 152.056903 3811.439941 1 152.128470 4849.661621 1 153.065597 3445.501221 1 153.127855 1896.477417 1 155.143256 135617.250000 37 155.146176 2314.011230 1 156.014150 3869.489258 1 156.146006 3953.573242 1 156.979294 3299.524170 1 157.007531 6122.801758 2 157.009018 3452.124023 1 157.010504 6313.267578 2 157.013477 678013.187500 186 157.016450 8585.912109 2 157.018308 2144.239014 1 157.020538 64338.164063 18 157.047672 3787.060059 1 157.085969 2535.822754 1 157.122419 5932.485840 2 158.002927 8081.851563 2 158.016433 19747.898438 5 158.089621 2551.984863 1 158.096379 59461.378906 16 158.154218 7279.391602 2 158.961247 2782.773682 1 159.104438 2101.818115 1 159.112778 8073.358398 2 159.969577 2847.688721 1 161.010297 4393.039063 1 161.111451 2194.437744 1 161.131925 2072.012451 1 162.023025 3064.349121 1 162.052245 2756.229004 1 162.054972 5836.247559 2 162.058479 690667.312500 189 162.061597 8772.334961 2 162.065494 2008.075806 1 162.094336 3393.591064 1 163.039438 1966.744507 1 163.061854 18961.562500 5 163.123620 1857.623657 1 163.133065 296934.656250 81 163.136214 3905.469727 1 163.940086 1910.563110 1 164.053936 10861.866211 3 164.136521 10034.757813 3 165.007046 26881.794922 7 165.054699 32276.400391 9 165.509440 2767.547363 1 166.054138 3049.184814 1 167.012934 3130.477539 1 167.034135 20771.833984 6 167.977179 6860.064941 2 168.123257 3319.324951 1 168.174738 2303.080078 1 168.997926 2499.680176 1 169.032374 5102.073730 1 169.036110 489191.562500 134 169.039431 5829.135742 2 169.042336 2610.427734 1 169.074306 3187.893066 1 170.033030 3033.464355 1 170.039312 13789.754883 4 170.096704 98579.125000 27 170.154125 2521.749023 1 170.976704 4195.377441 1 171.110646 4763.086426 1 171.136016 2208.355957 1 171.138553 70561.218750 19 171.141513 2947.127197 1 171.142782 2024.987427 1 171.144473 2139.315430 1 171.145742 8173.365234 2 171.149548 932354.750000 255 171.152932 11957.729492 3 171.156738 3422.041260 1 171.188464 4119.769531 1 171.992572 3421.770508 1 172.141360 3808.707031 1 172.152879 56835.953125 16 172.169519 3360.257080 1 173.079007 4820.600098 1 173.117292 2436.288818 1 174.087662 2839.904053 1 174.124980 3689.887695 1 174.128018 486740.812500 133 174.131490 4590.090332 1 174.353923 2865.047119 1 174.801814 2653.509277 1 174.903133 4795.432129 1 174.949455 2452.625244 1 174.983989 18370.443359 5 174.988799 1913.096802 1 175.001479 2569.295654 1 175.004103 4695.408203 1 175.005415 1854.353638 1 175.007601 2551.541748 1 175.008476 4073.749023 1 175.011100 5247.787598 1 175.012412 5806.715820 2 175.013724 6386.293457 2 175.017222 14222.673828 4 175.020284 31701.210938 9 175.023783 3650940.250000 999 175.027282 44953.656250 12 175.030781 13410.469727 4 175.031655 14113.761719 4 175.033405 4339.792480 1 175.035155 6990.804199 2 175.036029 5047.817871 1 175.037342 5819.900879 2 175.038654 2268.648682 1 175.039529 2654.704590 1 175.041278 2693.980957 1 175.042153 1896.550903 1 175.043028 2223.484863 1 175.044341 3470.839844 1 175.064027 18451.949219 5 175.089406 61603.710938 17 175.092469 1892.551392 1 175.095532 2194.567627 1 175.098158 2501.441895 1 175.130986 32558.775391 9 175.144995 4604.058594 1 175.246613 3711.827148 1 175.697950 3074.306885 1 176.020395 1839.791138 1 176.023041 2369.312012 1 176.027011 220522.750000 60 176.030540 2921.363770 1 176.092758 1951.941528 1 176.142644 1964.604370 1 176.969501 1938.522827 1 177.027767 25914.273438 7 178.035287 6515.261230 2 178.122367 5140.831055 1 179.063653 106674.531250 29 180.158947 8970.675781 2 181.059368 2118.755371 1 182.009682 2322.195068 1 182.984796 20355.851563 6 184.557851 3100.897461 1 184.985765 4678.717773 1 185.115095 8941.858398 2 185.153635 2483.439453 1 186.185345 17436.957031 5 186.956467 9419.489258 3 187.122676 2793.089844 1 187.126544 417411.156250 114 187.130412 4856.628906 1 187.963870 4090.618652 1 188.129962 13497.603516 4 189.086946 1975.251831 1 189.122312 2889.828857 1 189.148843 4669.091797 1 190.159182 2092.629150 1 190.986055 2447.162598 1 190.988548 6674.802246 2 190.993533 2446.787354 1 192.068977 8573.266602 2 192.258667 2894.642578 1 192.777342 2142.340576 1 192.894688 3483.042480 1 192.948844 2279.907715 1 192.985299 2595.202637 1 192.988337 15483.682617 4 193.006569 2766.436523 1 193.011634 4423.434570 1 193.013660 2099.239258 1 193.016699 4470.507324 1 193.019738 4654.585938 1 193.021258 4876.625977 1 193.022777 5450.767578 1 193.025310 8361.078125 2 193.026830 11425.457031 3 193.028349 6181.078613 2 193.030375 27190.529297 7 193.034428 3219141.500000 881 193.038481 38943.492188 11 193.042534 11035.533203 3 193.043547 11890.715820 3 193.047600 6552.939941 2 193.048613 3766.895020 1 193.050133 5087.288086 1 193.052666 2390.512939 1 193.054186 1890.940552 1 193.055706 3103.183350 1 193.058239 2698.494141 1 193.067867 3054.343506 1 193.072427 2206.011963 1 193.081042 15451.176758 4 193.120575 3512.573975 1 193.174827 4161.991211 1 193.292028 2755.797607 1 193.815403 2252.326904 1 194.037805 173555.203125 47 194.041890 1914.911499 1 194.117473 4280.728027 1 195.038222 23719.093750 6 195.087107 9896.599609 3 195.122110 22160.845703 6 199.169223 1953.431763 1 199.180373 185316.687500 51 199.184621 2683.157471 1 200.143839 2448.271729 1 200.183956 5113.372070 1 203.068356 1838.557983 1 204.019466 4341.322266 1 205.104270 7491.397461 2 206.065825 1877.922485 1 207.025155 2689.385986 1 207.029656 1849.237183 1 208.027466 2178.176758 1 208.190213 4194.520508 1 210.008628 2677.781006 1 210.050023 2152.039795 1 210.052323 2163.669434 1 210.056349 5982.994141 2 210.060949 685922.937500 188 210.065550 8390.088867 2 210.071300 2529.037109 1 210.086829 2123.766846 1 210.113865 2581.237305 1 211.063983 22536.496094 6 212.007732 71881.476563 20 212.064885 4525.956055 1 212.509481 5289.824219 1 214.961780 5788.337891 2 215.002266 2223.117432 1 215.005244 2791.745117 1 215.007030 4287.833496 1 215.011794 9938.795898 3 215.016558 1212439.750000 332 215.021323 13559.907227 4 215.026683 3834.905762 1 215.030256 2509.549072 1 215.031447 2310.724121 1 215.071358 4702.565430 1 215.157172 3356.913086 1 216.019952 47810.511719 13 216.049940 3655.395508 1 216.207181 3022.796387 1 217.020119 3900.937988 1 217.105290 3734.493652 1 219.174341 1873.294312 1 219.994225 17144.001953 5 220.112608 55161.632813 15 220.495540 2655.199707 1 221.115280 2108.461914 1 221.150063 14245.593750 4 222.055426 4038.853516 1 222.101059 3245.517090 1 222.102935 3837.414551 1 222.107312 7392.149902 2 222.108562 7173.837402 2 222.112939 1100382.750000 301 222.117941 13146.616211 4 222.121067 2767.309082 1 222.123568 3018.931885 1 222.169848 3669.538574 1 223.058203 2015.783813 1 223.060091 2473.658203 1 223.063867 467558.343750 128 223.068901 5065.167969 1 223.074565 1867.194702 1 223.109811 2829.197266 1 223.116105 103971.132813 28 223.121142 3642.737793 1 223.133103 6321.508789 2 223.953164 2453.043945 1 224.063353 45308.324219 12 224.069689 9750.310547 3 224.109607 3878.180664 1 224.110874 2434.021240 1 224.112775 3690.620605 1 224.115944 5701.135254 2 224.117845 8165.348633 2 224.120380 4514.680176 1 224.122281 21565.416016 6 224.127985 2380975.750000 652 224.133055 28659.130859 8 224.139394 7650.990723 2 224.141295 2167.608643 1 224.142563 2721.093506 1 224.143831 3299.711914 1 224.145732 1948.523804 1 224.147634 3138.261963 1 224.186304 9654.416016 3 224.303011 3143.974121 1 225.042151 9578.992188 3 225.060006 27580.158203 8 225.125070 2523.393555 1 225.131450 267771.187500 73 225.135279 2048.430908 1 225.136555 3081.359619 1 225.195906 2305.803711 1 226.133962 7055.755371 2 226.158371 9602.053711 3 227.021669 2172.062256 1 228.232103 8853.780273 2 229.047063 40689.906250 11 230.981611 2397.678955 1 230.984263 2079.329346 1 230.989568 24754.951172 7 231.993458 2449.647461 1 233.174638 89118.351563 24 234.177930 1941.552124 1 235.167956 2546.029541 1 236.058740 2833.513672 1 238.091316 5441.666504 1 238.107277 3709.869141 1 239.111178 1945.079956 1 240.180488 3202.325684 1 244.238734 3482.769287 1 247.970896 2379.591309 1 250.200711 2170.223633 1 254.138225 4227.685547 1 255.155987 2802.192871 1 256.261990 2288.438232 1 258.217226 31327.970703 9 258.221145 3666.693848 1 259.220195 2096.891846 1 259.225713 4819.000977 1 261.007823 5065.736816 1 261.168786 2211.231201 1 262.997589 5713.168945 2 265.038717 2615.505371 1 267.131738 1952.943970 1 272.971292 5643.035645 2 273.072692 4518.944336 1 273.083773 4265.809082 1 277.199902 14004.234375 4 279.158552 29550.826172 8 280.162057 3896.550293 1 282.221186 31109.568359 9 283.224159 5192.139648 1 285.057032 2316.992676 1 286.040447 3427.295410 1 286.248900 6259.471680 2 287.979216 12880.658203 4 287.982908 3306.313965 1 288.038302 1857.167114 1 288.043842 1854.169556 1 291.950277 8676.572266 2 292.958244 13045.676758 4 292.962033 2457.403564 1 294.225799 1958.877075 1 297.081451 8378.406250 2 299.072194 11993.618164 3 299.181639 8244.496094 2 300.965620 3479.412354 1 305.194169 3377.941895 1 307.022117 2616.005859 1 307.082078 9609.539063 3 307.583792 2123.653564 1 307.586848 1841.520630 1 308.020354 14543.162109 4 308.089800 4823.421387 1 308.522323 2975.450928 1 308.526418 2358.621826 1 309.093254 1983.464722 1 315.092465 4938.256836 1 320.293539 2961.774414 1 321.093000 2102.755859 1 321.225628 4280.121094 1 322.257928 2553.319580 1 324.057458 6578.493164 2 325.041455 5214.835938 1 326.981617 6117.805176 2 327.177147 2542.207764 1 329.072212 2353.601074 1 332.073808 2128.182129 1 332.561263 27272.683594 7 332.568136 1973.342896 1 333.062421 3478.674072 1 335.976945 2561.229004 1 338.252048 4222.236328 1 343.208159 2752.720703 1 348.070300 267802.093750 73 349.072120 9660.554688 3 353.015199 2477.486328 1 361.061694 93580.890625 26 361.068174 3097.482910 1 362.064204 6123.934570 2 364.268190 3440.599365 1 366.283065 2432.787842 1 367.048268 5265.474609 1 385.060043 10176.658203 3 385.064325 2972.836182 1 387.309143 2871.779297 1 391.151352 1848.112183 1 391.274122 3764.027344 1 391.284356 686967.062500 188 391.296052 6648.284180 2 392.287721 122295.882813 33 392.293592 4869.006348 1 393.289058 5208.479980 1 402.086073 2027.711548 1 403.340833 3245.163574 1 404.024099 27854.421875 8 404.030235 11537.374023 3 405.026083 2893.727051 1 407.028856 7500.026367 2 407.035061 3345.946289 1 407.042816 73168.093750 20 407.049021 4944.660156 1 408.045159 8293.850586 2 408.292817 2112.553711 1 409.018395 11706.400391 3 413.265143 19138.830078 5 413.271491 2265.924072 1 417.013220 3930.395020 1 419.313189 2918.178955 1 426.356690 18745.054688 5 427.359495 2201.182861 1 427.376183 12026.033203 3 427.979266 1993.629272 1 428.379239 4458.464844 1 428.976056 16944.509766 5 428.982769 2925.257813 1 429.075087 2008.589478 1 430.973353 2110.498779 1 435.167732 2006.531616 1 436.339497 10121.060547 3 436.984089 2309.723877 1 437.348379 2899.961182 1 437.970969 17289.775391 5 437.979626 4498.497070 1 438.081791 1877.539673 1 438.978569 38896.644531 11 438.987255 4105.678223 1 439.982677 3255.466553 1 440.977988 2271.509277 1 459.347486 2744.723389 1 464.370027 5085.290039 1 464.377587 3608.790527 1 475.379199 10582.070313 3 475.387030 3594.744141 1 478.351212 73402.460938 20 479.354686 19401.531250 5 480.065157 3432.479980 1 480.355356 2667.836182 1 500.046934 1943.358765 1 508.029920 2366.963867 1 516.083801 2184.762207 1 519.010483 2054.263428 1 527.323379 2216.293701 1 549.969168 3306.906006 1 552.332520 2949.977295 1 561.970115 5048.840332 1 577.965290 2936.880127 1 596.049819 3173.450684 1 599.062733 2239.103516 1 600.061009 2249.207275 1 601.042299 2181.932617 1 605.298118 2152.864990 1 621.000508 8778.318359 2 621.989677 2235.417480 1 622.004328 2285.044434 1 630.000766 1873.180054 1 631.005537 7430.450195 2 632.009714 2181.968018 1 664.112670 5182.943359 1 698.979971 3612.857422 1 707.987972 4724.306152 1 723.985074 11442.969727 3 724.994318 3017.280029 1 900.023489 2129.051025 1 916.013119 2396.496826 1 1221.995860 5471.439453 1 1321.992409 6561.077637 2 //

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