ACCESSION: MSBNK-NAIST-KNA00792
RECORD_TITLE: DL-Isocitric 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] 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
CH$LINK: COMPTOX
DTXSID60861871
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$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
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362.049623 9903.222656 6
362.345251 833.282104 1
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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
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401.997357 9700.380859 6
402.001925 6577.957031 4
402.009540 393684.437500 246
402.018677 6081.321289 4
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402.030860 1497.334229 1
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403.022622 904.736572 1
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405.027967 63385.593750 40
405.035668 1294.355713 1
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407.032802 1212.561279 1
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408.950980 2366.048096 1
409.000983 873.267578 1
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409.454557 885.184937 1
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410.026507 1354.892212 1
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412.966144 3381.293457 2
416.404276 870.068970 1
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419.059344 1256.166626 1
420.652204 946.263062 1
420.993080 12632.137695 8
421.002872 1008.727173 1
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426.011779 1199.300903 1
426.021747 15420.710938 10
426.429059 912.685425 1
426.953604 1695.948364 1
426.961938 36315.511719 23
426.971939 841.701416 1
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435.967690 1199.158813 1
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437.967816 4974.331543 3
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523.954002 3322.185791 2
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529.964541 1076.389648 1
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710.128900 935.323242 1
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722.974866 5029.707520 3
733.853458 908.945801 1
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743.069983 2842.498291 2
743.954783 1978.555908 1
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749.072217 1707.147583 1
750.923227 1074.323120 1
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767.112220 1131.910278 1
768.056406 972.470337 1
775.236519 1000.578247 1
782.443353 830.395264 1
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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
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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
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1166.986407 1327.575439 1
1205.956640 5779.237305 4
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//
