MassBank Record: KNA00748



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

ACCESSION: KNA00748
RECORD_TITLE: 6-Phospho-D-gluconic acid; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.19, 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
COMMENT: [Spectral] 6-Phospho-D-gluconate (exact mass = 276.02463) and Phosphoenolpyruvate (exact mass = 167.98237) 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$NAME: 6-Phospho-D-gluconate CH$NAME: 6-Phospho-D-gluconic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H13O10P CH$EXACT_MASS: 276.02463 CH$SMILES: OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O CH$IUPAC: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 CH$LINK: CHEBI 48928 CH$LINK: KEGG C00345 CH$LINK: PUBCHEM 3638 CH$LINK: INCHIKEY BIRSGZKFKXLSJQ-SQOUGZDYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.987977 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 275.017029
PK$SPLASH: splash10-00b9-0395110000-2750932cd6ae25cccbf8 PK$NUM_PEAK: 741 PK$PEAK: m/z int. rel.int. 100.362052 825.537048 1 102.148937 709.406555 1 103.108281 706.575134 1 103.330182 723.377625 1 103.504041 780.944153 1 103.920296 1928.756836 2 103.934708 672.051208 1 104.928110 1818.990479 2 105.228072 711.646423 1 106.952478 834.534607 1 110.199281 784.788757 1 110.694011 826.020691 1 111.263887 764.626038 1 111.949314 812.076477 1 112.910581 886.091858 1 113.240206 1002.304382 1 113.653871 758.740295 1 114.951622 5611.567871 6 117.930310 798.668518 1 118.254231 771.239807 1 119.126131 707.472717 1 119.224451 751.387634 1 119.963759 844.916077 1 120.385141 757.040710 1 120.769621 761.015808 1 121.482631 718.441467 1 121.714432 816.720398 1 123.324460 733.306824 1 123.576088 816.626892 1 128.237315 674.091003 1 129.018959 6025.136719 7 129.068811 820.178284 1 129.374089 763.778870 1 131.192365 704.789246 1 134.047025 5369.273438 6 134.795795 827.295227 1 136.892030 709.168396 1 138.979953 16604.591797 18 139.712132 876.757874 1 141.019146 1893.752197 2 147.120697 866.595154 1 148.964139 2867.936035 3 152.894641 2155.802002 2 152.917146 1621.415771 2 153.196550 854.398499 1 156.938943 3232.514404 4 156.982783 1181.821045 1 157.433018 767.926086 1 158.311842 851.450256 1 158.925159 7219.234375 8 158.962261 1748.866211 2 159.029683 3755.095947 4 160.892241 1117.249512 1 160.912292 1499.945313 2 165.591439 782.633484 1 165.911959 1440.071289 2 166.937381 986.487976 1 166.968355 2599.304688 3 166.971616 8846.495117 10 166.974877 235480.890625 255 166.976916 4218.791504 5 166.978139 11078.351563 12 166.981400 2124.756104 2 167.011163 1851.931885 2 167.738553 726.685974 1 167.978097 4918.417480 5 168.167464 696.479553 1 168.889574 17051.679688 18 168.899112 1038.553223 1 170.890140 1335.279785 1 174.748181 869.514343 1 174.927694 2434.752197 3 174.980159 1398.730225 2 175.300268 958.013489 1 176.897171 11108.042969 12 176.904284 1145.693359 1 176.906951 3160.904785 3 176.926068 15198.687500 16 176.929181 761.198547 1 177.036831 1771.384521 2 177.039946 44174.531250 48 177.043951 2103.747070 2 178.042878 1187.727783 1 179.248256 820.172058 1 179.520153 889.663513 1 180.990127 1168.116699 1 184.376251 2154.218262 2 184.893852 1310.528076 1 185.892031 1404.641846 2 186.038165 844.242859 1 187.427551 891.541687 1 188.293950 802.866394 1 190.616369 758.501526 1 193.374141 841.462830 1 194.879565 1363.120361 1 194.907837 1196.220215 1 194.918634 3407.681641 4 194.923261 13575.014648 15 194.926860 314286.843750 340 194.930974 13116.642578 14 194.935602 3121.463135 3 194.946401 658.863464 1 194.947429 664.149597 1 194.974687 1153.100342 1 195.050321 20296.857422 22 195.128573 802.770203 1 195.926125 3852.047119 4 196.922651 20394.498047 22 196.931004 4689.602539 5 197.021363 1676.855713 2 197.686595 928.220764 1 197.894185 759.773254 1 198.907903 7242.758301 8 198.995913 1051.568604 1 199.000686 16805.703125 18 199.004929 1454.870117 2 200.037360 757.643005 1 200.428672 794.253479 1 200.907187 1066.028076 1 202.019017 743.821716 1 202.922567 1755.249512 2 206.817047 863.582092 1 207.474945 741.537903 1 208.942775 8441.914063 9 209.693438 800.663269 1 210.719508 730.500549 1 212.237737 912.082825 1 213.016228 1544.826416 2 214.224301 883.267273 1 216.610034 744.220154 1 216.898829 3141.443359 3 216.903657 2998.064941 3 216.908485 93776.523438 102 216.913314 3721.537598 4 216.991196 774.145325 1 217.908398 944.451721 1 218.884646 10824.872070 12 218.904226 6662.660156 7 218.912793 1585.952393 2 219.549371 961.056213 1 223.569842 821.578552 1 226.975157 1321.794434 1 227.983117 3599.391602 4 231.689909 816.712708 1 232.873758 3563.616211 4 232.883158 6532.888184 7 236.895101 1266.109863 1 236.908879 1127.925537 1 237.896434 1295.027344 1 238.064981 872.017029 1 238.857393 837.494812 1 238.904129 15884.465820 17 238.995547 2982.611084 3 240.858293 1099.013184 1 245.868112 3623.158691 4 245.993441 2376.322266 3 246.876361 872.986389 1 246.912275 7592.608887 8 247.838478 4066.395752 4 247.847324 1000.754700 1 248.846275 13356.646484 14 248.855176 6448.745605 7 248.884846 891.433533 1 250.846618 1830.619385 2 250.884152 1068.977783 1 253.387814 741.380554 1 256.014252 3238.098389 4 256.853696 3165.061035 3 256.992967 1013.740540 1 256.999972 3332.752930 4 257.006200 105846.695313 115 257.010092 1338.420654 1 257.012427 3640.604492 4 258.009405 3357.412354 4 258.428030 1052.163330 1 259.009832 1092.255371 1 262.918003 826.809875 1 264.866654 936.411682 1 264.928560 2719.549561 3 264.935078 9522.875000 10 264.942411 298662.812500 324 264.948929 10615.935547 12 264.955447 2049.843750 2 265.016569 1338.878174 1 265.126642 798.896545 1 265.944956 7997.530273 9 266.937547 10781.835938 12 266.945787 5311.383789 6 266.957324 1231.844482 1 267.677367 842.017639 1 270.828380 1003.444519 1 271.022157 1079.821533 1 272.180719 796.567322 1 272.956942 1231.542480 1 274.779084 1286.321045 1 274.924575 846.298645 1 274.937494 3391.375732 4 274.977118 879.525452 1 274.984010 1248.496094 1 274.985733 1159.511230 1 274.995210 1942.131104 2 275.002964 7888.908203 9 275.009857 28374.419922 31 275.016751 922153.375000 999 275.023644 33340.917969 36 275.030538 7707.113281 8 275.038294 2149.552002 2 275.040017 2029.575684 2 275.042603 1411.338379 2 275.050359 1635.565674 2 275.085697 856.267517 1 275.088283 1068.756348 1 275.096903 3239.083008 4 275.255588 1382.188477 1 276.012953 1191.415771 1 276.019884 41184.808594 45 276.763009 778.782043 1 277.020676 11919.903320 13 278.987588 819.705994 1 283.002770 930.483948 1 286.923364 13860.738281 15 286.927955 1164.044922 1 288.899438 4756.187012 5 288.909644 1578.842285 2 289.017296 1768.947266 2 289.024723 6091.041016 7 289.032150 211316.609375 229 289.039577 7477.301270 8 289.047004 1541.920898 2 289.348054 823.919006 1 289.981418 2464.550781 3 290.035537 12746.535156 14 291.036654 2987.020020 3 292.894386 11475.998047 12 292.942691 761.077454 1 294.855078 910.916443 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335.960199 1691.934326 2 336.809936 1133.486816 1 336.857822 1455.980225 2 336.944276 15676.518555 17 337.946768 991.746399 1 338.372065 732.903137 1 338.949024 969.346130 1 338.987934 1730.985352 2 339.077569 1243.680420 1 341.998222 2868.563232 3 343.985623 1911.775635 2 343.994060 54560.562500 59 344.003704 1928.909424 2 344.817613 891.346252 1 344.997932 4476.594238 5 345.805655 1218.360840 1 346.054849 1214.171875 1 346.812592 18768.705078 20 347.001806 1084.039795 1 348.808934 2492.542480 3 350.959164 4662.415527 5 354.973237 20323.699219 22 355.977364 1571.890137 2 356.938612 1356.072754 1 357.088999 940.442078 1 358.915216 6467.709961 7 362.908857 23958.373047 26 363.912764 899.842346 1 364.911623 856.347351 1 368.998012 1177.561279 1 371.137904 832.127136 1 372.607922 879.631775 1 372.858081 1959.061279 2 372.949234 1535.946533 2 372.960120 3964.198486 4 372.965563 3812.357666 4 372.972368 15873.446289 17 372.983255 584884.937500 634 372.994143 17913.351563 19 373.005031 4003.855225 4 373.010475 1094.795898 1 373.013197 1153.193359 1 373.109854 2019.670654 2 373.359156 1045.296143 1 373.986921 28854.611328 31 374.967206 1267.905273 1 374.979552 24933.787109 27 374.987784 13639.816406 15 375.125013 785.478821 1 375.983028 919.681702 1 375.991292 1225.658203 1 376.812203 768.101746 1 378.874192 1910.885498 2 378.931323 869.191711 1 378.941079 1931.595215 2 381.088046 1166.968994 1 384.891534 6014.717773 7 385.265582 727.589050 1 386.015315 2409.482910 3 386.866415 3990.205322 4 386.886543 1247.935059 1 386.987203 2253.461426 2 386.998710 102588.531250 111 387.010217 2916.277588 3 387.867498 3446.689941 4 388.003195 9561.815430 10 388.995650 4321.715820 5 389.002898 1804.921875 2 390.891253 2144.319092 2 391.893351 1004.100281 1 392.921380 2098.509766 2 394.954018 2217.675293 2 394.965882 29107.537109 32 396.897876 1460.699707 2 396.941202 7899.061523 9 398.889231 2730.062256 3 398.899767 4077.894287 4 399.098529 1583.279297 2 400.856185 2286.734619 2 401.013926 4668.684082 5 402.009540 2739.188721 3 402.862166 798.277283 1 406.046305 984.157776 1 406.824983 4721.670898 5 407.829880 973.017029 1 407.884347 1512.874023 2 407.893685 1827.776611 2 408.010441 5304.791992 6 408.893175 15106.993164 16 408.902548 3040.432129 3 408.982231 9281.377930 10 410.024939 834.614197 1 410.929959 3613.558350 4 410.956715 3754.465576 4 412.842500 1037.680176 1 413.742560 806.604309 1 414.819499 1144.085205 1 414.905708 1630.919189 2 415.820536 2189.213379 2 415.903853 937.867249 1 416.828418 11583.670898 13 416.900779 22359.042969 24 416.908820 1213.217285 1 417.899680 1340.619385 1 418.895697 1818.486328 2 419.216601 872.883240 1 424.907540 1530.800293 2 424.988636 2415.979004 3 425.895516 3009.592773 3 426.021747 26352.853516 29 426.868612 813.305359 1 426.903606 28464.269531 31 427.025284 1773.647461 2 427.227084 818.438416 1 427.906917 1445.668457 2 428.898666 2172.059082 2 428.920483 1729.994873 2 429.919128 1788.619385 2 430.916193 23881.496094 26 431.920123 1232.426025 1 432.912248 1667.024902 2 432.924161 6791.648926 7 434.778295 849.682678 1 435.917820 1379.269775 1 438.402789 952.900574 1 439.910258 2345.994385 3 442.987370 1674.494385 2 442.997940 65768.695313 71 443.012033 1864.011475 2 444.001986 5820.499512 6 445.002356 1838.413330 2 448.946164 1026.486328 1 451.706730 812.408386 1 452.940817 932.154724 1 453.164911 864.278137 1 456.881993 1859.307861 2 457.014866 18993.232422 21 457.299261 678.345398 1 457.308499 839.057312 1 458.018817 1907.386230 2 458.901615 817.789368 1 461.054341 1719.931152 2 462.216171 902.031555 1 463.952063 2364.225342 3 464.980868 1137.964600 1 465.805998 908.670837 1 466.760950 896.968079 1 466.957249 5432.703613 6 468.080246 804.221985 1 470.951864 31494.695313 34 471.955620 1031.406494 1 472.947043 2100.618164 2 473.559752 841.465271 1 476.841826 1936.956787 2 478.906271 1019.868835 1 480.972194 4758.137207 5 480.982158 805.614319 1 481.283234 2111.889160 2 482.859010 3926.155029 4 484.136479 769.354187 1 484.835601 1186.042480 1 484.966729 6168.829102 7 485.835533 1318.710205 1 486.842620 1808.624756 2 486.917719 1593.496338 2 488.078894 979.524475 1 492.932812 22489.335938 24 493.955835 1013.825256 1 494.909233 1214.360352 1 494.930035 1598.643555 2 495.911293 2410.479248 3 495.921725 945.406921 1 496.918492 1009.336487 1 500.931525 2026.793457 2 501.637634 860.678894 1 502.939246 3463.137695 4 503.835443 840.434265 1 505.933758 1131.598389 1 506.947938 6055.362305 7 508.898698 1505.320557 2 508.907373 1423.413818 2 508.924726 3883.530029 4 508.946418 829.570251 1 511.977311 1718.793945 2 514.794740 1701.218262 2 514.867570 2237.171143 2 514.916132 1069.691162 1 519.093736 724.528137 1 522.913242 2250.389404 2 523.863378 1985.417236 2 523.987993 2067.386230 2 524.328076 842.057678 1 524.870627 5728.377930 6 525.106979 926.262146 1 528.882849 2803.535156 3 533.029593 4132.055176 4 533.893226 1105.888672 1 536.851441 853.717346 1 536.985421 855.562439 1 537.877543 1688.858643 2 538.885318 9243.735352 10 540.966431 15771.533203 17 541.968601 1598.255859 2 543.909409 803.286560 1 546.453876 860.552063 1 547.045642 1293.871826 1 547.473760 909.908997 1 551.019499 1622.820801 2 551.041493 73766.851563 80 551.053712 735.191101 1 551.061044 1516.958984 2 551.300634 944.411072 1 552.044846 7163.017578 8 553.046027 2455.019043 3 554.982467 6610.667480 7 555.986700 1015.217834 1 556.986211 1314.621582 1 558.030756 930.284485 1 558.898464 1077.497559 1 559.025798 1240.252197 1 562.946890 4851.303223 5 564.925461 2155.552734 2 565.057398 39041.808594 42 566.058579 6899.542480 7 567.059872 1682.938477 2 568.785861 805.513367 1 568.839685 926.095886 1 570.638192 749.636780 1 573.022719 1948.023926 2 573.043452 1664.896729 2 574.807267 1778.302490 2 574.986962 828.334045 1 574.999986 2006.368896 2 575.406577 821.743469 1 575.951981 1540.149170 2 576.963940 2754.681396 3 578.940605 1736.307129 2 579.072217 20402.898438 22 580.076577 2539.925781 3 584.811677 2398.791748 3 584.883825 4530.470703 5 587.038388 1699.211670 2 589.015777 2418.457275 3 590.886469 900.966614 1 592.283769 837.080750 1 592.929719 893.137024 1 593.877385 2390.497314 3 594.884887 3412.846436 4 594.958908 5104.928711 6 598.899105 2541.642578 3 603.953943 3090.135986 3 603.979182 1497.209961 2 604.914118 1422.239746 2 604.959094 3091.523682 3 605.963938 922.387756 1 606.897839 831.220642 1 607.893361 2178.720703 2 608.899850 1890.291992 2 608.973663 3508.512695 4 610.983110 2341.366943 3 613.975738 1780.661377 2 614.481923 835.877991 1 618.025389 891.377380 1 618.975684 2150.633301 2 620.018584 8765.565430 9 620.882862 991.094299 1 621.023186 2528.404785 3 622.024369 969.076843 1 622.837044 2185.310547 2 624.995252 1019.907288 1 627.880448 780.765442 1 634.036735 1256.556641 1 634.939567 864.739685 1 635.136090 954.423401 1 636.854252 2114.257080 2 637.851365 1054.024414 1 638.030973 2257.965088 2 638.512328 959.628967 1 638.936250 1315.671387 1 648.039876 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4715.971680 5 720.955448 1203.883789 1 721.965930 877.938416 1 722.963848 1125.125977 1 728.151630 1784.152100 2 730.958733 1307.845703 1 733.039104 3839.920654 4 742.981973 1379.790771 1 744.557043 924.477844 1 744.944871 1259.156006 1 747.054416 1118.737305 1 751.857148 760.698303 1 760.991449 5821.366211 6 762.870918 1178.317871 1 766.105670 9963.303711 11 766.883467 1118.346436 1 767.112220 2325.169189 3 767.787035 852.514709 1 768.958020 3200.500000 3 770.034788 1282.796631 1 775.008199 1477.659424 2 776.952141 802.860291 1 778.965015 1111.955322 1 782.972907 4046.898682 4 792.032943 2896.586426 3 793.546965 900.341614 1 796.987494 1763.779785 2 798.869707 873.625183 1 800.895608 819.546082 1 806.050409 1506.327148 2 808.116724 44432.320313 48 809.120249 11180.581055 12 810.108219 1650.857178 2 810.125644 1630.852783 2 814.473345 828.981262 1 814.908281 2304.822510 2 816.991124 5153.785645 6 820.061619 1791.830322 2 827.063049 2891.682617 3 831.004618 6698.721680 7 832.010282 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