MassBank Record: KNA00812



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

ACCESSION: KNA00812
RECORD_TITLE: Citric 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] Citrate (exact mass = 192.027) and AMP (exact mass = 347.06308) 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$NAME: Citrate CH$NAME: Citric acid CH$NAME: 2-Hydroxy-1,2,3-propanetricarboxylic acid CH$NAME: 2-Hydroxytricarballylic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H8O7 CH$EXACT_MASS: 192.02700 CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: CHEBI 30769 CH$LINK: KEGG C00158 CH$LINK: KNAPSACK C00007619 CH$LINK: NIKKAJI J2.824J CH$LINK: PUBCHEM 3458 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-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 9.046435 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 191.019226
PK$SPLASH: splash10-0006-0912100000-2988838317170da31b41 PK$NUM_PEAK: 527 PK$PEAK: m/z int. rel.int. 100.189414 700.142456 1 100.280420 822.141724 1 101.025424 720.377930 1 101.735514 801.203003 1 102.493294 818.375366 1 102.983775 795.596191 1 103.174380 667.519592 1 103.880478 752.306274 1 103.920096 2250.834229 2 104.147235 866.883789 1 104.516288 741.984741 1 104.779623 707.796021 1 104.928110 1776.831543 2 106.136750 781.201416 1 107.036325 1916.083496 2 107.337816 818.239014 1 107.513466 650.009521 1 107.685748 706.151489 1 108.017768 787.904297 1 109.023740 743.816406 1 110.726142 741.854858 1 110.869586 831.970093 1 111.007120 1900.776123 2 111.008667 96420.968750 82 111.009993 2365.509277 2 111.010656 2058.337158 2 112.012000 4995.978516 4 112.545164 865.014038 1 112.891769 820.552002 1 112.944363 981.611206 1 112.956156 829.808960 1 112.985421 2465.333252 2 113.024685 736.642090 1 113.135779 791.100952 1 114.050474 702.541626 1 114.949759 1216.246094 1 114.951622 15917.337891 14 115.938929 817.438110 1 118.384076 786.360229 1 118.564121 817.782349 1 120.921466 798.410278 1 121.564889 804.215210 1 122.125189 707.023926 1 122.488838 825.106567 1 124.647375 770.400513 1 124.749188 727.454468 1 125.016546 709.181396 1 126.667978 884.673828 1 126.851598 894.926147 1 126.904520 1378.370850 1 129.018959 6883.112305 6 129.361579 1035.607178 1 130.060174 725.729248 1 130.460989 782.192017 1 134.044386 1063.364624 1 134.047025 28221.097656 24 134.048491 2178.169434 2 135.161995 817.440796 1 137.940472 794.181396 1 138.601221 915.689819 1 138.951169 1348.318359 1 138.979643 1052.656616 1 138.980262 1043.355347 1 139.130516 667.820862 1 140.966957 1912.714600 2 142.890974 869.700806 1 142.943267 4256.986328 4 142.965871 2415.372314 2 143.402868 836.574463 1 144.729567 741.737183 1 145.966751 1020.489258 1 147.029374 1219.360596 1 148.499446 714.104858 1 148.952117 6208.629883 5 149.125371 812.696411 1 150.435853 799.889771 1 150.567711 744.420532 1 150.979747 5885.271484 5 151.639073 854.265381 1 152.115049 793.004639 1 152.462654 1001.769165 1 154.105853 898.745483 1 154.588051 690.906799 1 154.692323 826.917725 1 154.982441 2038.004395 2 154.998116 2475.992188 2 156.894379 2034.564697 2 156.959003 7307.325195 6 158.924781 2149.421631 2 158.938030 3544.211670 3 159.893658 1008.029663 1 160.390632 783.174927 1 160.892241 1134.207031 1 161.364833 705.736389 1 161.961329 1618.030518 1 163.784659 854.496460 1 164.696112 762.814087 1 164.966788 3865.426270 3 165.966883 1062.346802 1 166.945939 4591.995605 4 170.960646 2935.821289 3 170.970782 869.246216 1 172.953533 2411.649170 2 173.001673 1306.895996 1 173.008552 7708.026855 7 173.640131 812.109863 1 174.727234 818.294312 1 174.918078 1661.931274 1 175.321757 737.404297 1 176.903839 1668.984253 1 177.795827 701.556274 1 179.116389 860.276123 1 180.961608 4448.415039 4 180.998407 1005.356201 1 181.763140 796.423828 1 182.417236 925.114990 1 182.977097 1343.013672 1 183.430129 773.760742 1 184.390915 2081.553955 2 184.976528 1831.412354 2 186.933078 1080.528809 1 188.998373 1080.479980 1 190.611895 1122.181519 1 190.881162 1890.134033 2 190.927508 750.539063 1 190.973371 5663.389648 5 190.976862 1216.338501 1 190.978358 1025.637207 1 190.979355 1038.847656 1 190.988829 1514.956421 1 191.001795 1850.150146 2 191.005286 2244.217529 2 191.006783 4809.224121 4 191.010773 12000.404297 10 191.015261 31644.246094 27 191.019252 1171612.750000 999 191.023242 28467.714844 24 191.027731 13087.535156 11 191.031223 3707.851563 3 191.032720 3665.721191 3 191.036212 2137.569092 2 191.037708 2019.302246 2 191.046688 1358.195435 1 191.048684 1718.777954 1 191.059660 1274.032349 1 191.065149 6050.409668 5 191.157491 1889.637939 2 192.018238 1168.203369 1 192.022260 53351.730469 45 192.026282 686.907837 1 192.990127 1631.388306 1 192.991646 736.238403 1 193.023055 9376.142578 8 193.026095 1123.832397 1 195.225939 791.921143 1 197.905231 905.477173 1 198.791353 823.009766 1 199.940646 2074.288330 2 200.948621 3763.833008 3 202.578941 834.462646 1 202.956978 918.473511 1 206.020853 787.415771 1 206.729414 862.394653 1 206.977290 2812.605225 2 207.182222 890.006104 1 208.956471 4729.112793 4 209.299866 906.872559 1 209.986328 784.427734 1 211.000652 9712.287109 8 211.172160 847.193481 1 212.971007 2542.948242 2 216.018576 2505.095703 2 217.015354 14227.396484 12 218.609586 716.125000 1 218.930540 805.971069 1 218.987468 897.479614 1 222.455514 772.546753 1 222.616704 865.596191 1 226.948025 1196.779663 1 228.031251 787.792114 1 228.943475 14195.113281 12 229.449568 931.598267 1 229.939555 795.236694 1 229.944166 914.043213 1 229.946142 1184.949707 1 232.987266 2705.699707 2 233.227317 833.129639 1 234.971861 2868.297852 2 235.281111 787.950439 1 236.610167 877.281860 1 237.716986 823.086670 1 242.899460 873.874634 1 244.938436 2040.895264 2 248.937523 1041.355591 1 249.184070 936.690918 1 250.941221 992.105957 1 250.950985 1342.534790 1 251.949888 1172.827515 1 252.945646 12223.005859 10 254.942647 1272.344849 1 257.870089 819.693604 1 257.982785 3448.986084 3 260.616779 767.355347 1 260.654938 709.041260 1 265.579886 818.423950 1 272.991877 1100.877808 1 274.066216 741.332886 1 274.195700 732.423950 1 274.928020 841.047729 1 275.425637 835.395508 1 278.962059 2324.904297 2 282.672055 771.010498 1 282.707974 801.464600 1 283.961337 3701.575684 3 286.963770 868.865356 1 288.321404 757.563599 1 291.407536 818.038940 1 291.797019 751.355957 1 293.996051 10151.326172 9 294.984257 1112.105591 1 294.992872 54259.136719 46 295.995734 3128.492188 3 296.996949 940.882935 1 302.992711 2516.024414 2 303.046526 775.221680 1 303.633438 799.832642 1 309.486410 802.779053 1 312.343030 939.341431 1 312.515183 879.461426 1 315.610880 711.041992 1 315.697763 847.332520 1 315.898154 1768.782959 2 316.981862 1927.852783 2 320.761012 764.200439 1 321.956068 2042.573486 2 322.951574 11369.398438 10 323.955009 946.227295 1 324.947634 882.562378 1 327.950793 1037.272217 1 328.043944 1180.718628 1 332.569145 832.951904 1 332.953335 10432.841797 9 339.076389 1079.904297 1 342.001807 818.983398 1 342.292361 843.380859 1 346.029310 1418.235718 1 346.032958 1134.485352 1 346.045120 6432.922363 5 346.054849 282978.062500 241 346.064579 4832.212402 4 346.075526 2195.455078 2 347.040889 1060.685425 1 347.051882 2487.185059 2 347.057990 30180.705078 26 348.058138 3228.968262 3 354.935333 2455.222900 2 359.840676 881.643921 1 359.902586 764.072388 1 368.446889 811.170410 1 372.969646 1688.299438 1 374.513551 798.623169 1 378.608211 995.064087 1 379.007984 830.804932 1 381.951099 827.006104 1 382.876528 759.063721 1 383.045020 30880.972656 26 383.998597 1053.493530 1 384.048360 3139.629150 3 386.009583 717.873413 1 389.073935 847.658325 1 391.031461 2990.614502 3 391.968114 1130.670410 1 392.939039 1085.257690 1 393.785101 796.532959 1 402.009540 13260.876953 11 403.013451 1839.990479 2 403.187763 837.469971 1 404.869391 797.362549 1 405.027967 54430.726563 46 406.030847 6985.756348 6 406.990915 3795.538574 3 407.003325 5700.269043 5 408.010441 2888.963623 2 408.950980 1121.471313 1 414.041642 959.000977 1 416.653220 897.893311 1 420.993080 6381.268555 5 421.001240 1674.235229 1 424.967119 2794.952393 2 425.965268 2107.161133 2 425.991845 1968.750000 2 426.021747 7875.480957 7 426.961938 30347.664063 26 427.010280 20292.906250 17 427.967128 3467.578857 3 428.012295 1217.429810 1 428.959086 1116.865356 1 428.984265 1435.204956 1 431.777700 786.438354 1 431.947259 703.952576 1 431.962524 1198.491821 1 433.962446 968.055664 1 434.968477 1664.049194 1 435.957372 11931.212891 10 436.965174 23450.384766 20 437.967816 2194.251221 2 442.975040 2360.762207 2 445.488709 884.223511 1 445.979418 2119.541504 2 446.948990 2311.510010 2 447.946803 2455.759521 2 447.957551 2091.647217 2 448.944367 19090.199219 16 448.991097 6110.510254 5 449.948873 1975.297119 2 450.940473 1802.121094 2 453.988014 1079.452637 1 457.007483 1247.954956 1 457.939194 2930.920410 2 458.509976 708.413818 1 458.946194 12097.275391 10 459.949064 1598.592896 1 461.514800 761.318604 1 470.926762 1265.874390 1 474.911909 850.887939 1 479.874006 1117.495850 1 480.882526 2663.173340 2 480.928353 4764.659668 4 485.414983 893.029297 1 487.989268 6729.746094 6 490.886004 1288.692505 1 498.044238 978.234741 1 502.862541 1743.746094 1 502.909414 963.519653 1 504.789744 893.728271 1 504.937625 1679.202881 1 511.859144 1134.078979 1 512.864868 1216.009399 1 521.056659 869.925537 1 529.923053 892.290894 1 529.946101 1839.949219 2 534.056411 870.121948 1 538.080287 5862.022949 5 539.083902 2241.439941 2 539.746643 746.070313 1 548.647005 819.525391 1 550.977958 907.500732 1 559.910847 1058.093262 1 560.063567 30101.169922 26 561.066564 4853.406738 4 562.039531 1231.051147 1 563.045319 1269.593628 1 564.015847 867.463135 1 571.421915 935.597656 1 576.027720 1173.485718 1 576.038168 831.106812 1 581.997644 7132.083008 6 582.045395 4528.551758 4 583.001649 966.548950 1 583.046864 1039.083008 1 590.992317 4053.832520 3 592.000647 7104.214844 6 593.003375 1791.978271 2 597.053654 2471.559326 2 597.254912 862.691284 1 600.341614 4353.312012 4 601.337757 16423.933594 14 602.341967 5635.095215 5 605.763896 825.212646 1 613.981487 2146.091553 2 614.985852 1326.829102 1 616.018680 962.087524 1 618.080545 876.754028 1 619.036787 5492.466309 5 620.018584 7746.417969 7 621.011490 961.935791 1 621.020262 944.519165 1 628.990647 2523.756592 2 638.027928 2803.648438 2 640.970219 2052.159180 2 641.016210 2378.986816 2 641.212493 946.672607 1 649.967205 1185.378906 1 650.083056 1008.475952 1 650.973319 3635.967041 3 652.535685 999.456665 1 658.857712 807.300171 1 662.950471 4002.181152 3 671.948341 1729.281860 1 672.956466 2196.963623 2 677.188163 890.521729 1 682.910780 1490.358521 1 683.214333 907.352173 1 693.118631 7617.881836 6 693.877717 994.783081 1 693.929519 965.726440 1 694.939075 1796.181641 2 706.914974 1255.620850 1 715.099415 1265.980225 1 724.214157 889.797852 1 742.068353 7419.008301 6 743.069983 2769.388916 2 752.090901 4303.878418 4 753.097280 1649.997803 1 766.105670 3543.567871 3 768.056406 2012.971924 2 774.022689 2129.883301 2 774.071513 5852.903320 5 780.816686 969.487305 1 785.030017 1009.182373 1 788.327422 1121.043335 1 791.628813 741.313599 1 796.006449 1379.489624 1 796.053125 1396.417603 1 806.007174 2928.272705 2 808.116724 4986.159180 4 811.067451 884.681519 1 827.989539 1718.661743 1 833.045028 1553.085083 1 836.457879 862.531250 1 843.004500 1480.603760 1 844.217373 960.856567 1 855.025239 1366.774536 1 862.030518 991.317993 1 864.983628 3890.891113 3 879.722898 816.377441 1 886.909757 981.572510 1 886.964652 1515.598389 1 889.575541 964.669922 1 897.650485 986.041626 1 898.896663 991.189331 1 904.112821 806.189331 1 905.974967 2728.833740 2 908.898049 858.860840 1 913.643099 812.337769 1 917.994355 853.412476 1 918.404372 947.344482 1 932.692969 780.940796 1 937.338400 878.295898 1 942.887759 982.379028 1 966.095791 1976.608154 2 977.779798 851.713257 1 986.560973 929.109741 1 998.035318 1591.599976 1 1005.896902 989.734985 1 1005.969235 12796.666016 11 1006.976678 2348.262207 2 1020.021509 1356.242798 1 1035.981170 802.809692 1 1045.470407 752.042358 1 1057.009817 1201.721558 1 1063.938852 966.350586 1 1064.903322 1096.320190 1 1078.986556 985.696899 1 1088.510804 780.843018 1 1088.544730 830.248901 1 1088.836557 927.134277 1 1090.937098 1181.682861 1 1094.704680 877.729126 1 1105.965432 17171.058594 15 1106.340765 1188.164795 1 1106.966746 2868.869629 2 1113.880719 827.531494 1 1115.209364 830.873291 1 1145.996495 838.802734 1 1155.955800 1199.302612 1 1165.985321 10173.541016 9 1166.775545 1107.125244 1 1166.986407 2521.359375 2 1182.973150 1199.784912 1 1183.065400 1010.707886 1 1189.774685 904.694092 1 1198.906268 949.294678 1 1205.956640 9378.015625 8 1206.954199 1798.164795 2 1207.437589 1012.113037 1 1215.475642 846.344727 1 1218.226390 1016.111938 1 1242.812731 1013.161377 1 1244.893040 951.465454 1 1250.739089 917.286743 1 1255.953397 3536.666992 3 1256.744247 847.026855 1 1259.560339 824.614868 1 1261.022696 1519.429932 1 1265.978062 32182.517578 27 1266.395166 847.075806 1 1266.420709 755.534912 1 1266.982865 6909.038086 6 1271.502180 942.351196 1 1273.182774 838.827026 1 1278.719611 903.455444 1 1282.971940 3193.479492 3 1283.970969 1509.063354 1 1292.461746 837.549927 1 1298.098449 812.050781 1 1302.945346 814.533813 1 1305.953902 2473.093018 2 1313.853886 1008.346436 1 1319.658436 901.050293 1 1331.916027 1015.931519 1 1339.247169 813.859619 1 1355.939238 2450.105469 2 1356.949159 964.647583 1 1357.941301 1053.636719 1 1363.878999 1115.642456 1 1365.974981 21907.933594 19 1366.977040 3852.946777 3 1367.970643 1241.947388 1 1371.245717 830.284302 1 1373.387557 1032.682617 1 1373.955072 961.617676 1 1382.957032 2276.711426 2 1383.968112 920.190918 1 1398.694938 849.403564 1 1420.329366 1031.773315 1 1431.969824 876.984619 1 1438.513571 981.208374 1 1455.936047 1316.170776 1 1456.944164 1708.706299 1 1457.942812 1019.241699 1 1465.969084 10421.875000 9 1466.966411 4783.642090 4 1471.680307 876.574097 1 1482.955151 1597.201904 1 1483.343642 863.820679 1 1487.648816 864.823608 1 //