MassBank Record: KNA00550



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

ACCESSION: KNA00550
RECORD_TITLE: Citric 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

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 9.116215 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 191.019424
PK$SPLASH: splash10-0006-0911200000-af80d22f720facc4813a PK$NUM_PEAK: 568 PK$PEAK: m/z int. rel.int. 103.040071 1947.063477 1 103.383386 958.946777 1 103.916293 852.213379 1 103.920296 7774.704102 5 104.928110 9001.982422 5 105.935822 1095.061035 1 108.020314 11205.073242 7 110.988340 1101.159058 1 111.004027 1036.409180 1 111.005131 2257.857178 1 111.007120 9388.833984 6 111.008888 198177.046875 120 111.010656 9976.506836 6 111.012203 1975.189453 1 111.013970 1008.824463 1 111.867229 840.124878 1 112.012000 7256.008789 4 112.985421 1361.408203 1 113.012881 857.531982 1 113.778734 863.430542 1 114.951622 9268.550781 6 118.278774 840.753052 1 122.012310 824.274902 1 124.134687 824.464722 1 126.030708 2321.205811 1 126.248849 937.555054 1 127.548437 823.405640 1 127.956556 885.905884 1 129.019236 20536.507813 12 129.021174 2210.829346 1 130.698078 943.685913 1 136.010300 829.526978 1 137.945675 852.011719 1 138.951479 870.365234 1 138.979953 2525.567139 2 139.006887 1566.559448 1 139.891704 1068.155151 1 140.966957 3456.808105 2 141.695474 871.619141 1 142.890974 1055.283203 1 142.943589 1333.042480 1 142.959735 1019.635864 1 142.965871 2816.095215 2 143.951448 4799.513672 3 144.959122 7580.667480 5 144.996060 1356.946289 1 145.008266 1427.232422 1 145.525620 892.603760 1 145.890482 1902.825195 1 145.966751 3691.524902 2 147.029711 4122.591797 3 148.952461 3023.624512 2 151.026022 17636.416016 11 154.037925 872.540771 1 154.982805 2089.127930 1 154.998116 8973.681641 5 155.951123 3364.714355 2 156.894750 3324.820801 2 156.959003 14813.716797 9 158.892611 2232.295654 1 158.938408 5442.140625 3 159.893658 5459.840820 3 160.892241 5639.898926 3 161.893591 4536.980957 3 161.961719 8355.652344 5 161.965224 1122.759155 1 162.892928 8797.369141 5 162.971513 937.360107 1 162.987630 2327.762207 1 164.589943 888.712769 1 164.895156 4254.865723 3 164.950777 962.666626 1 164.966788 5681.206543 3 165.204428 832.170410 1 166.946346 13466.998047 8 166.974470 1076.785522 1 167.174393 833.347290 1 167.946018 978.270264 1 167.987558 1294.771240 1 168.943080 1636.745728 1 169.011969 873.312378 1 170.003475 905.967651 1 171.945943 2101.850098 1 172.953963 2327.942383 1 173.001673 919.394165 1 173.008982 11468.414063 7 173.961769 1260.756104 1 174.012065 976.883789 1 177.039946 3803.897949 2 178.982405 2301.632813 1 180.930798 1288.496948 1 180.961608 9009.931641 5 180.964828 834.986694 1 180.997947 2166.053467 1 182.423753 861.644653 1 182.705243 952.160645 1 182.977564 1873.394775 1 183.946104 1288.040405 1 184.420721 1618.223022 1 184.976528 1363.015015 1 185.686300 840.718140 1 185.997901 1187.826172 1 188.675288 872.941528 1 188.998373 904.353882 1 189.956794 2552.332764 2 190.881660 3615.500977 2 190.941963 852.971558 1 190.944954 1271.140015 1 190.973371 8615.673828 5 190.983344 1724.665283 1 190.984840 2014.112305 1 190.988331 2252.759521 1 190.991821 1274.809326 1 190.994315 1343.947510 1 190.995811 1949.387451 1 190.997307 1692.374146 1 190.999800 3084.118652 2 191.001795 2046.686279 1 191.003790 1050.824463 1 191.005785 3749.429443 2 191.008279 4562.532715 3 191.009775 3825.400391 2 191.011271 15209.202148 9 191.015261 54311.027344 33 191.019252 1644615.375000 999 191.023242 63525.148438 39 191.027233 16980.773438 10 191.029228 1885.272949 1 191.031223 5782.005371 4 191.032720 2948.710449 2 191.038207 2987.005615 2 191.041200 1994.695068 1 191.046189 1962.455078 1 191.048185 1677.884766 1 191.050180 2057.309326 1 191.053174 1634.873657 1 191.065149 8119.669922 5 191.157491 3591.988281 2 191.239408 861.020020 1 192.018741 2154.845947 1 192.022763 73986.390625 45 192.026282 2944.973633 2 192.961258 852.334717 1 193.023055 11281.398438 7 194.026589 1323.184570 1 195.046203 885.630859 1 195.050321 1476.901733 1 195.982095 1662.048218 1 196.364161 968.891479 1 196.993674 1392.593628 1 198.969398 2022.032471 1 198.982124 1334.412720 1 199.000686 2064.000977 1 199.940646 15105.173828 9 200.936243 884.324951 1 200.948621 11054.797852 7 202.924205 1375.854980 1 204.998366 1068.610229 1 206.960976 1079.877930 1 206.977290 9669.471680 6 208.956471 9794.310547 6 209.838658 938.149658 1 210.751875 825.919922 1 210.935812 1165.599487 1 211.977439 2002.983398 1 212.914647 920.652222 1 212.971007 4413.844238 3 212.984513 2501.724854 2 213.000957 1847.982422 1 213.413265 886.125488 1 213.992865 10305.598633 6 216.019176 2470.763916 2 217.015354 8386.733398 5 217.950945 3614.575928 2 218.958695 3033.583740 2 219.336256 837.188477 1 220.575667 833.840454 1 220.650576 865.387329 1 220.992794 3025.930420 2 226.948025 1553.343140 1 226.964175 1465.993774 1 228.937585 1252.918701 1 228.943475 36926.843750 22 229.010901 4506.597656 3 229.052157 962.277222 1 229.946801 3172.501221 2 230.551437 864.142456 1 232.964423 823.450317 1 232.987938 5576.969238 3 234.971861 7423.240723 5 238.894362 1137.688477 1 238.904129 889.457397 1 239.971608 2872.766113 2 244.938436 6469.809082 4 245.946796 2394.223145 1 246.935733 2078.944580 1 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