ACCESSION: MSBNK-NAIST-KNA00700
RECORD_TITLE: 2-Oxoglutaric 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] 2-Oxoglutarate (exact mass = 146.02152) and S-Adenosyl-L-homocysteine (exact mass = 384.12159) 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: 2-Oxoglutarate
CH$NAME: Oxoglutaric acid
CH$NAME: 2-Ketoglutaric acid
CH$NAME: alpha-Ketoglutaric acid
CH$NAME: 2-Oxoglutaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H6O5
CH$EXACT_MASS: 146.02152
CH$SMILES: OC(=O)CCC(=O)C(O)=O
CH$IUPAC: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
CH$LINK: CAS
328-50-7
CH$LINK: CHEBI
30915
CH$LINK: KEGG
C00026
CH$LINK: KNAPSACK
C00000769
CH$LINK: NIKKAJI
J11.847H
CH$LINK: PUBCHEM 3328
CH$LINK: INCHIKEY
KPGXRSRHYNQIFN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5033179
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.890607 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 145.013794
PK$SPLASH: splash10-000t-0915051100-f82c99c58327e411a2bc
PK$NUM_PEAK: 783
PK$PEAK: m/z int. rel.int.
101.020436 7312.948242 5
101.022163 1397.443115 1
101.022930 7229.338379 5
101.024465 267299.937500 187
101.025424 8965.574219 6
101.025999 8232.375000 6
101.027726 3324.828125 2
101.042116 946.420410 1
102.027722 10672.209961 7
102.295384 873.414063 1
102.512900 726.603638 1
103.028610 1280.013672 1
103.920096 2354.127930 2
104.195847 835.310181 1
105.037852 721.535767 1
105.812125 851.893799 1
107.036116 2255.353027 2
107.417909 751.292480 1
108.242522 820.954956 1
108.620314 726.968872 1
109.530272 738.685425 1
109.815838 762.357544 1
109.986058 759.083252 1
110.345862 773.125977 1
111.693518 874.436646 1
112.539073 764.216187 1
112.956156 1119.697876 1
113.842963 807.726440 1
114.930203 897.109375 1
114.951622 6499.804688 5
115.616012 970.955444 1
116.430595 805.665894 1
117.710436 833.332153 1
117.909262 747.952515 1
118.041205 969.917969 1
118.587784 919.821899 1
123.622040 777.808594 1
127.020471 899.040039 1
127.919920 1287.760986 1
128.078881 828.210327 1
130.865923 776.944824 1
131.135036 824.035034 1
131.206845 784.439087 1
131.867518 898.919922 1
133.158332 863.813721 1
134.040574 3394.879639 2
134.042040 3300.189209 2
134.043506 1566.193359 1
134.044679 3678.567871 3
134.047025 169603.921875 119
134.048491 2747.049561 2
134.049370 3329.536621 2
134.050543 749.483398 1
134.051130 1098.247437 1
134.052009 1832.347778 1
135.043914 2506.798096 2
135.050140 7661.320313 5
135.926128 790.614258 1
136.972255 973.509766 1
138.626812 758.979492 1
138.979953 1423.123413 1
139.891704 1752.033569 1
142.946173 1482.011353 1
143.887187 754.318726 1
143.947533 812.204834 1
143.951122 1236.859253 1
144.862227 979.285400 1
144.922528 2833.555664 2
144.962749 827.821899 1
144.966047 988.649658 1
144.983526 5454.780762 4
144.992101 990.677246 1
144.992761 915.789307 1
144.994081 1451.524536 1
144.994740 1628.383057 1
144.997709 1193.363647 1
144.998369 761.017822 1
145.001668 2700.673584 2
145.003317 2634.473389 2
145.004637 2485.302490 2
145.005956 5999.531250 4
145.008266 17044.990234 12
145.011565 31754.677734 22
145.013874 1424655.375000 999
145.016514 36298.007813 25
145.019153 16527.228516 12
145.021133 3533.489014 2
145.022123 3570.288574 3
145.022783 3790.910156 3
145.024762 2026.213745 1
145.025752 1836.827026 1
145.027402 915.591187 1
145.030042 1685.345337 1
145.033672 1325.036255 1
145.035322 1503.346436 1
145.044232 5907.685547 4
145.105307 2966.319824 2
145.157829 849.250732 1
145.425506 770.022949 1
145.890149 1844.255981 1
146.013075 777.637939 1
146.014408 1043.746460 1
146.017075 58683.546875 41
146.020075 1174.319092 1
146.112127 803.406982 1
147.011861 946.061157 1
147.017923 9013.683594 6
148.899926 1151.887573 1
148.952117 1981.168823 1
151.006738 4841.300293 3
151.016205 2926.128662 2
151.399811 741.998901 1
152.966818 2604.810059 2
152.995059 1106.801758 1
155.029110 1306.555908 1
156.894379 964.364014 1
158.892611 1716.310791 1
158.924781 2613.725098 2
159.606790 844.482788 1
159.893276 1121.047485 1
160.418651 994.321167 1
160.892241 2366.494141 2
160.990606 16093.972656 11
160.992536 993.770386 1
161.002957 1027.753418 1
161.214676 900.180176 1
161.893591 1314.656006 1
162.109020 816.277222 1
162.680247 814.411865 1
162.892928 3572.755859 3
162.969548 5081.220703 4
163.024591 7924.340332 6
164.894756 1434.826416 1
166.282013 772.841675 1
166.995669 28754.490234 20
166.997708 1172.885254 1
166.998931 766.982422 1
168.961750 3561.143311 2
169.628032 822.055176 1
169.981282 1444.015503 1
170.977540 11242.581055 8
171.024012 17820.535156 12
171.156350 793.393066 1
171.977470 1439.461426 1
172.026908 1415.694702 1
172.974162 984.568970 1
175.801236 935.672119 1
177.738061 879.510132 1
180.961608 2181.822754 2
182.169853 817.064453 1
184.363008 1831.434448 1
184.989838 1069.687378 1
186.636466 806.263794 1
187.103164 774.700195 1
188.037931 2658.356689 2
188.522125 896.850586 1
189.453763 784.799316 1
190.981848 1005.092651 1
192.990127 1117.337891 1
194.995778 2017.169556 1
196.956591 1035.837402 1
198.090514 927.210815 1
198.989019 1037.781128 1
199.018720 5446.688965 4
200.984684 29253.269531 21
201.007296 889.944092 1
202.929121 890.519043 1
204.980622 2670.929199 2
205.944334 975.717407 1
206.884495 879.534180 1
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208.956471 1589.447998 1
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227.981166 1115.742432 1
228.979475 2626.514404 2
230.354471 1032.497314 1
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234.964376 744.957275 1
234.971861 1931.267456 1
236.987436 1272.678345 1
240.845581 739.741699 1
243.008210 15710.831055 11
244.011863 1100.345703 1
246.037912 1135.901978 1
246.972394 860.723022 1
248.059033 10640.396484 7
250.313036 819.236450 1
250.941221 1476.674316 1
251.218583 829.868896 1
251.403746 847.999268 1
252.946406 1052.753662 1
253.557836 746.274902 1
255.501910 967.316528 1
256.807816 835.977417 1
257.081724 884.072510 1
258.136296 876.440308 1
259.021646 11891.047852 8
262.966336 1541.833740 1
264.961966 1007.452637 1
267.587203 930.244873 1
268.011953 1211.154297 1
269.078682 7421.848145 5
270.231505 968.314941 1
271.057565 10921.397461 8
271.961970 3144.232666 2
272.956090 4017.136230 3
272.968870 2569.167969 2
275.016751 1156.568237 1
275.909020 745.872070 1
275.999092 1557.409668 1
280.817202 776.236084 1
280.859882 11142.791016 8
280.863439 904.149170 1
280.977303 1267.926880 1
284.007449 1396.366699 1
284.025535 2057.202148 1
284.992035 2404.792969 2
290.904435 957.603149 1
290.961625 5242.869141 4
290.967251 1277.458374 1
291.034778 48679.339844 34
291.039468 1716.833496 1
292.038249 3567.489502 3
293.990337 1074.339478 1
294.950758 1727.140747 1
296.835525 841.188965 1
296.919603 781.087524 1
298.870154 6239.685059 4
298.929709 1081.921265 1
300.001811 955.015381 1
300.833088 757.912354 1
301.609428 804.376221 1
302.737784 847.410645 1
302.925961 1124.668701 1
306.048792 2968.611816 2
306.075094 1735.244751 1
306.874875 3361.651123 2
308.561681 737.697021 1
309.026093 877.618652 1
309.045594 20787.958984 15
309.985905 996.600708 1
310.048814 1738.262329 1
310.779336 815.246094 1
312.265869 865.800293 1
313.004245 3205.198486 2
313.016800 90907.664063 64
313.025170 1534.946045 1
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314.993142 61084.234375 43
315.020605 1962.363159 1
315.995768 5825.541504 4
316.036100 803.032837 1
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317.030915 2221.139160 2
318.022935 1711.339233 1
321.643055 778.219482 1
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323.000922 1266.564575 1
324.885669 1415.208984 1
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328.043944 8379.437500 6
328.569922 850.069946 1
328.982146 19282.392578 14
328.990037 3486.544189 2
329.047542 1256.398071 1
329.985526 2349.389404 2
330.060285 2062.389648 1
331.027637 5201.050781 4
331.110719 972.300903 1
332.956779 1634.724854 1
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334.986219 1117.265015 1
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335.040668 1259.298828 1
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336.002086 1321.137573 1
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343.956696 1427.371826 1
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344.954352 55451.039063 39
345.957571 3414.259766 2
346.045120 843.208374 1
346.054849 101477.539063 71
346.064579 1588.876953 1
346.074310 780.059204 1
346.913894 2195.870117 2
347.057990 10179.871094 7
347.983314 2509.479492 2
348.952981 911.919312 1
349.037973 2054.764648 1
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350.966617 2103.072266 1
351.001402 7385.744141 5
351.232605 819.055054 1
351.966255 2413.476318 2
352.948872 989.484741 1
352.961400 29204.287109 20
353.962029 1544.518677 1
353.965803 1589.719727 1
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355.991322 3966.819336 3
360.884969 2976.718018 2
362.924532 1102.024048 1
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366.936325 10675.130859 7
367.122311 1321.839111 1
368.134422 7036.971680 5
369.011404 2323.179688 2
369.137325 1498.135010 1
378.896485 36218.542969 25
379.898948 1301.001831 1
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383.094598 4684.988281 3
383.100265 8586.498047 6
383.113015 598678.250000 420
383.120099 13288.994141 9
383.124349 9633.255859 7
383.137101 4989.959961 3
383.144185 1032.804077 1
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384.123734 1610.123413 1
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540.064244 4086.430176 3
540.071358 2466.583740 2
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542.056810 3024.980469 2
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547.144766 5915.967285 4
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548.960345 3818.937500 3
550.943751 9174.340820 6
551.102594 2978.365479 2
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553.092717 64177.277344 45
553.109920 1624.990479 1
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555.088698 2391.686523 2
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558.898464 2855.077881 2
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560.958613 1007.229126 1
562.034496 2220.018066 2
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567.001199 1079.383667 1
567.082834 12243.399414 9
568.086847 2188.933594 2
569.078139 1437.801636 1
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569.938331 1261.975464 1
570.993761 3993.312500 3
571.055633 6766.524414 5
572.054710 8034.980957 6
572.077975 1958.577271 1
573.051227 93261.945313 65
573.097881 6272.363770 4
574.055548 13870.976563 10
574.102324 1864.041138 1
575.046879 6930.779297 5
575.072933 2657.610107 2
575.951981 11007.706055 8
576.953467 1303.339722 1
580.050182 1831.864868 1
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582.045395 24663.056641 17
582.066620 965.708252 1
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584.056253 8821.837891 6
585.049551 1532.191162 1
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//
