ACCESSION: MSBNK-NAIST-KNA00636
RECORD_TITLE: D-Gluconic 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] D-Gluconic acid (exact mass = 196.0583) and Guanine (exact mass = 151.04941) 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: D-Gluconic acid
CH$NAME: D-Gluconate
CH$NAME: D-gluco-Hexonic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H12O7
CH$EXACT_MASS: 196.05830
CH$SMILES: OCC(O)C(O)C(O)C(O)C(O)=O
CH$IUPAC: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)
CH$LINK: CAS
526-95-4
CH$LINK: CHEBI
33198
CH$LINK: KEGG
C00257
CH$LINK: KNAPSACK
C00007303
CH$LINK: NIKKAJI
J3.286G
CH$LINK: PUBCHEM 3556
CH$LINK: INCHIKEY
RGHNJXZEOKUKBD-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 5.455307 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 150.041748
PK$SPLASH: splash10-0udj-0903100000-1bf9ea830a442ac5b450
PK$NUM_PEAK: 471
PK$PEAK: m/z int. rel.int.
106.028376 1242.483154 1
107.034651 1713.923584 1
107.036325 45127.144531 20
108.020526 21311.328125 9
108.039830 1177.968262 1
112.985648 13017.057617 6
116.071594 1592.399170 1
126.028570 1405.077393 1
126.029639 2170.864014 1
126.030708 45810.507813 20
126.032847 2716.074463 1
129.019236 8699.047852 4
132.031316 6572.348633 3
132.988956 1507.744995 1
133.007792 1955.490845 1
133.009241 2587.434326 1
133.010980 2495.748291 1
133.011849 1582.142822 1
133.013298 10166.347656 4
133.015617 341491.656250 151
133.017936 12046.264648 5
133.020544 2329.609131 1
133.022863 1499.464111 1
133.042286 1197.581055 1
134.012432 1782.005249 1
134.018587 13157.000000 6
134.047025 3178.435791 1
139.006887 4727.929199 2
140.046256 2143.923340 1
148.952461 1546.298584 1
149.907376 1199.589722 1
149.945874 5164.429688 2
150.000005 1138.026611 1
150.002435 1349.070679 1
150.009724 11387.653320 5
150.012154 1782.657349 1
150.014584 1453.565186 1
150.015625 2145.600342 1
150.017361 2122.519775 1
150.020485 3357.328369 1
150.021874 1961.346558 1
150.023610 1821.737183 1
150.024304 1459.343628 1
150.026387 3235.604736 1
150.028123 3595.117920 2
150.029512 1528.650757 1
150.030206 2768.578125 1
150.032289 9599.204102 4
150.032984 9728.023438 4
150.036109 16836.500000 7
150.037150 13044.475586 6
150.038886 75451.757813 33
150.041664 2258567.000000 999
150.044442 71883.648438 32
150.047567 15587.078125 7
150.049304 4498.404785 2
150.050693 9923.359375 4
150.051734 7381.124512 3
150.054860 3187.675049 1
150.055902 1777.851929 1
150.056944 3564.990723 2
150.057638 2848.605957 1
150.059722 1912.609253 1
150.061111 1353.078125 1
150.063195 2249.972656 1
150.064931 1284.481323 1
150.066321 2313.225098 1
150.068405 2123.594482 1
150.070141 1460.496094 1
150.071531 1883.425415 1
150.073615 11229.524414 5
150.084035 1227.668457 1
150.137894 4797.546875 2
151.025672 8979.166016 4
151.035841 1791.524536 1
151.038997 33240.109375 15
151.042154 2799.560303 1
151.044959 95670.664063 42
152.042057 1644.110718 1
152.045954 2788.617432 1
152.048079 1418.263672 1
159.029683 1163.565674 1
172.006022 3355.873291 1
177.039946 5964.698242 3
184.349293 2191.674561 1
186.014197 1171.932373 1
186.018510 72156.023438 32
186.022345 1958.845825 1
187.021958 3587.278320 2
188.015524 21040.982422 9
189.018992 1178.786743 1
194.887275 1239.139526 1
194.908352 4133.300293 2
194.977774 1692.573120 1
194.992177 1376.622925 1
195.002980 9530.310547 4
195.006582 1926.095825 1
195.007611 1890.300415 1
195.009669 1284.390991 1
195.011727 1651.480225 1
195.014299 1544.995483 1
195.018930 2617.103271 1
195.020988 1322.662720 1
195.023046 1869.849731 1
195.024590 1599.246338 1
195.027163 2226.142822 1
195.030250 3350.912598 1
195.033338 2465.158203 1
195.036425 7855.874512 3
195.037455 8425.531250 4
195.042086 14477.811523 6
195.043630 8641.281250 4
195.046203 61186.804688 27
195.050321 2232082.750000 987
195.054438 64328.785156 28
195.059070 14691.155273 6
195.063188 8508.685547 4
195.065247 6026.612305 3
195.069879 2924.750488 1
195.071423 1469.117920 1
195.072453 2658.183838 1
195.073997 2174.074707 1
195.077086 1891.513306 1
195.081719 1842.154663 1
195.086867 1753.632446 1
195.089956 2124.699951 1
195.092015 1315.024170 1
195.097678 9630.574219 4
195.112610 1440.386353 1
195.192960 4567.430176 2
196.042238 1167.751221 1
196.046905 13991.923828 6
196.049498 3088.537109 1
196.050536 2118.128418 1
196.053647 108699.296875 48
196.057797 2816.750732 1
197.054283 17052.095703 8
205.976723 8142.126953 4
206.081763 4244.683105 2
207.999900 3368.252197 1
210.998915 1407.219971 1
213.036788 7692.379395 3
218.028779 29870.222656 13
219.032170 1170.601685 1
228.072894 4031.791748 2
229.979085 4511.533691 2
233.993651 2874.344238 1
235.018822 1278.005859 1
238.966930 1328.197632 1
240.072776 6064.304199 3
242.014294 1157.148193 1
248.008848 9330.217773 4
248.018441 1841.474243 1
248.969435 1256.584229 1
249.966224 6913.783203 3
257.108204 3759.412109 2
257.974174 3994.135986 2
262.002203 2407.610107 1
263.038055 2484.712402 1
264.034664 3613.985352 2
266.103169 2228.356201 1
267.120565 7694.799805 3
269.990794 1262.683594 1
275.016751 1792.048950 1
279.999268 1347.159302 1
280.859882 1143.518799 1
283.042351 2975.433838 1
286.016473 1429.587524 1
289.101790 1356.980469 1
290.969127 1462.510254 1
291.078871 1266.354248 1
291.930789 1376.839111 1
292.932271 1300.414673 1
294.964157 1201.296509 1
294.974685 2152.664795 1
295.931282 1954.668823 1
300.818301 2004.578979 1
301.000744 5779.046387 3
301.016531 1178.862915 1
301.039226 1469.127686 1
301.047121 1741.434937 1
301.053042 1717.914429 1
301.058964 1268.664917 1
301.064885 4969.581543 2
301.066859 5099.180176 2
301.075742 7527.837402 3
301.078703 6358.113281 3
301.082651 35086.167969 16
301.091534 1620972.375000 717
301.096470 12823.211914 6
301.099431 38064.664063 17
301.108315 8370.854492 4
301.116213 5093.895020 2
301.120162 3394.786865 2
301.128059 1706.026733 1
301.139907 1299.878906 1
301.149780 1348.891113 1
301.152742 1190.842163 1
301.182366 5561.257324 2
301.364152 2060.779297 1
302.079056 1143.959717 1
302.087984 35097.292969 16
302.093936 137854.718750 61
302.098896 5356.352051 2
302.101872 2852.107422 1
302.105840 1250.687866 1
303.091382 4452.793457 2
303.098361 4617.122070 2
303.113316 1230.440796 1
309.043541 1265.197876 1
320.031810 2357.468750 1
321.040132 21985.285156 10
322.043400 1679.078369 1
322.929645 1438.469849 1
323.064543 2299.084473 1
323.073319 77956.796875 34
323.082097 1453.158936 1
324.069607 1925.893433 1
324.076220 6822.248047 3
328.045066 1449.227661 1
329.047542 5683.653320 3
330.051221 1149.303223 1
332.066690 1365.006104 1
333.075038 1661.149536 1
336.087047 6925.794922 3
337.067005 14762.617188 7
338.071219 1276.744507 1
339.046900 2259.585938 1
339.064593 4501.416992 2
343.151836 1522.747437 1
346.054849 7593.755859 3
346.088907 2334.131592 1
346.099855 141083.968750 62
346.109587 3258.223145 1
347.095860 2671.727539 1
347.103191 12298.293945 5
348.070406 1659.518799 1
348.103534 2568.030762 1
349.118067 1423.641479 1
349.994736 2722.285645 1
355.009883 10059.956055 4
356.045895 4244.460449 2
357.103023 2247.437012 1
359.048859 2662.868652 1
363.018600 1872.691040 1
365.040722 9981.993164 4
366.037616 1661.326538 1
366.049524 7390.857910 3
367.045242 10353.657227 5
368.081049 24914.794922 11
369.078375 13068.793945 6
370.081105 1133.717041 1
371.146009 5495.104004 2
373.161601 2635.590088 1
375.052272 4191.507813 2
378.896485 4854.064453 2
379.122321 1937.311157 1
383.113015 4768.002441 2
385.042800 7239.262207 3
391.091365 1803.271851 1
391.108900 78326.171875 35
391.120591 1997.118042 1
392.111836 9287.582031 4
393.112745 1624.999756 1
399.011176 6399.387695 3
399.057861 5863.667480 3
399.094010 3559.488525 2
400.018984 7172.846191 3
401.015444 4511.245605 2
402.009540 3855.616943 2
407.122802 1349.466797 1
408.010441 1539.370483 1
409.024425 2942.877197 1
413.089843 11391.569336 5
414.092582 1389.364746 1
415.067022 1432.086670 1
416.155556 2896.274658 1
417.151778 2845.285156 1
418.170969 1436.660400 1
419.167956 1279.339111 1
420.191294 1590.555054 1
424.130854 3287.262939 1
426.021747 6888.469238 3
430.052207 1630.021973 1
434.092281 3594.483398 2
435.025041 5117.104004 2
437.110171 3301.533203 1
438.118510 2235.812988 1
440.119517 3143.354248 1
440.152664 1261.425903 1
444.019663 2541.467041 1
445.028961 3185.555176 1
452.111477 1924.262085 1
452.124191 6720.730469 3
452.140538 409264.968750 181
452.155070 7292.845703 3
452.185952 1198.768921 1
453.143041 59341.207031 26
453.157621 1191.974243 1
454.141567 1233.078979 1
454.148881 3022.815430 1
472.089309 16247.757813 7
473.094763 1271.142944 1
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475.125113 5239.198730 2
479.100376 2431.864746 1
480.082610 1307.463013 1
480.096522 8147.350586 4
482.096153 1244.525269 1
488.117603 7180.727539 3
489.119535 1141.575562 1
490.087656 3379.131104 1
490.114305 2053.052734 1
494.200672 2621.093262 1
497.132027 1677.786621 1
497.148781 83027.187500 37
497.159252 1616.188843 1
498.153452 9786.109375 4
504.939769 35252.660156 16
505.942359 3539.016846 2
506.058482 10922.000977 5
507.094610 3015.806396 1
513.950596 3756.815674 2
514.067286 2517.826172 1
517.097450 1849.683960 1
519.131724 5643.952637 2
520.127592 2064.645020 1
522.195571 8102.255859 4
522.949390 12772.323242 6
523.198011 1424.824097 1
524.212411 5039.741211 2
529.946101 7590.159180 3
535.095553 1589.248047 1
536.093171 2826.301758 1
542.052042 1263.509277 1
547.955692 2511.448975 1
550.106683 2049.195557 1
550.946194 2802.109131 1
551.068376 2301.345703 1
559.205638 1490.798584 1
564.139871 1150.266846 1
567.205318 2525.910645 1
569.219231 1783.586060 1
588.160559 2595.081787 1
603.166738 2252.360596 1
603.189128 164427.359375 73
603.203122 2654.088867 1
603.211519 2229.402588 1
604.181146 4011.634033 2
604.195175 24203.636719 11
605.195303 2298.252441 1
611.142925 1271.346436 1
620.018584 4733.837402 2
621.344940 1393.778442 1
622.018507 25591.351563 11
622.129897 2307.549805 1
623.022098 5416.941406 2
623.139636 10318.842773 5
625.172410 12486.241211 6
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631.031177 2193.761475 1
639.165160 9291.291992 4
640.170768 1739.129517 1
641.135809 1500.821533 1
641.163414 2735.155273 1
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754.199588 1870.645142 1
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800.253668 6755.744629 3
801.251148 1706.342651 1
822.226622 2406.225342 1
829.765905 3075.503418 1
830.262866 1905.586792 1
830.769321 1656.466064 1
844.259083 1254.416138 1
905.290140 50510.574219 22
905.789524 1837.874390 1
905.980119 1917.610229 1
906.289320 15064.029297 7
907.290155 1428.683838 1
924.120481 3167.639893 1
925.236075 2753.336182 1
926.247163 1249.505005 1
927.270579 2620.909180 1
928.290349 1813.214966 1
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950.299319 16009.220703 7
950.797635 1545.060059 1
951.301887 5937.399902 3
952.306041 2241.113525 1
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1101.351978 10690.817383 5
1101.842427 1860.791626 1
1102.353947 6146.381348 3
1103.357284 1930.364624 1
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1177.366194 1413.441040 1
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1208.389367 5953.816895 3
1209.397892 1307.642944 1
1252.395420 5062.264160 2
1253.400859 3808.458740 2
1254.407509 1393.402344 1
1259.332339 1556.788086 1
1265.978062 14653.325195 6
1266.982865 3599.259033 2
1305.962819 1193.276001 1
1333.966349 2661.618408 1
1358.433050 2500.496582 1
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1365.974981 10501.758789 5
1366.977040 4311.907715 2
1380.947889 1324.582886 1
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1404.444700 2838.249756 1
1433.968261 2558.490234 1
1465.969084 5802.169922 3
1466.966411 1880.690552 1
//
