ACCESSION: MSBNK-NAIST-KNA00812
RECORD_TITLE: Citric acid; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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$LINK: INCHIKEY
KRKNYBCHXYNGOX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3020332
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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//
