MassBank Record: KNA00569



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

ACCESSION: KNA00569
RECORD_TITLE: Hypoxanthine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.18, 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] Hypoxanthine (exact mass = 136.03851) and Adenine (exact mass = 135.0545) 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$NAME: Hypoxanthine CH$NAME: Purine-6-ol CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H4N4O CH$EXACT_MASS: 136.03851 CH$SMILES: C1=NC2=C(N1)C(=O)N=CN2 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 68-94-0 CH$LINK: CHEBI 17368 CH$LINK: KEGG C00262 CH$LINK: KNAPSACK C00001502 CH$LINK: NIKKAJI J1.934H CH$LINK: PUBCHEM 3560 CH$LINK: INCHIKEY FDGQSTZJBFJUBT-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 5.484573 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 135.031052
PK$SPLASH: splash10-000i-0930030000-2c73b18d88508f786285 PK$NUM_PEAK: 678 PK$PEAK: m/z int. rel.int. 101.652008 783.998352 1 101.766152 753.197205 1 102.307896 758.021545 1 102.332143 681.435303 1 102.948835 972.914612 1 103.085536 792.789734 1 103.445973 626.841125 1 103.622118 1066.655029 1 104.355984 733.422424 1 104.553240 640.645630 1 106.028582 24419.005859 29 106.122084 799.897644 1 107.032769 2141.853516 3 107.034651 2713.077148 3 107.036325 84687.390625 100 107.037999 3134.105469 4 107.659996 920.570251 1 107.950352 850.631653 1 108.019253 1017.030457 1 108.039618 2258.716064 3 109.327193 754.098572 1 109.581184 858.025330 1 109.868908 649.846375 1 110.017228 812.237732 1 111.019937 9621.758789 11 112.878853 721.914368 1 112.983606 904.826721 1 112.985648 51375.902344 61 112.987463 756.696960 1 113.125094 760.236511 1 114.061981 716.385803 1 114.526459 757.094421 1 114.951389 2245.750488 3 115.003565 742.732483 1 115.504295 866.650696 1 115.929732 727.473816 1 116.190761 768.281311 1 116.481643 755.530701 1 117.020762 4050.862061 5 117.324613 874.383972 1 117.874921 997.038025 1 118.147646 913.063416 1 119.010761 818.595886 1 119.416032 913.327332 1 119.494472 797.173523 1 120.660869 704.271423 1 121.972089 705.110657 1 125.233911 778.164612 1 125.434060 934.426575 1 129.250460 716.093323 1 132.031316 2581.555420 3 132.197430 756.537048 1 132.324162 773.773865 1 132.750522 785.941101 1 133.015327 5879.187988 7 134.020053 1724.768799 2 134.023277 6414.056152 8 134.042626 3412.829590 4 134.044679 6556.300781 8 134.047318 180525.265625 214 134.049370 6032.231934 7 134.052009 1782.469727 2 134.201683 737.724304 1 134.638928 752.554016 1 134.949086 1735.251953 2 134.999747 729.519592 1 135.003896 5604.478027 7 135.019012 1834.719482 2 135.021383 2246.106689 3 135.022569 2814.975342 3 135.023458 3299.804688 4 135.025829 39268.160156 47 135.028794 27984.207031 33 135.031165 842748.875000 999 135.033537 29891.632813 35 135.035909 10222.586914 12 135.037391 1841.133789 2 135.039170 3849.776611 5 135.042728 1845.442627 2 135.045100 1091.070801 1 135.050140 2442.897217 3 135.051326 1193.937744 1 135.058146 6100.708008 7 135.113023 1680.773438 2 135.230601 759.947693 1 136.027683 5880.120117 7 136.031579 1335.685791 2 136.034277 37197.593750 44 136.036076 1405.647217 2 136.954993 806.195007 1 137.029211 1148.944580 1 137.034969 1744.039795 2 137.194222 804.804504 1 138.524182 815.134583 1 139.006578 7834.239258 9 139.343456 792.527649 1 140.009942 944.351257 1 141.036233 753.137146 1 142.890651 975.154114 1 143.889796 884.384094 1 144.890890 1025.794434 1 145.890482 1525.622314 2 146.199925 803.870178 1 147.707387 768.753723 1 148.952117 1560.176270 2 150.041664 3582.988770 4 150.108355 839.552917 1 150.328889 822.485901 1 151.026022 922.955994 1 151.873599 781.645325 1 151.913211 799.226501 1 152.265094 875.424377 1 154.959843 1046.235840 1 155.130908 739.903625 1 156.894379 921.750427 1 158.362283 813.164368 1 160.892241 1491.871338 2 161.045036 920.930603 1 163.331768 952.767883 1 164.826369 825.001038 1 164.894756 861.162903 1 165.429718 1055.093262 1 165.494860 868.881042 1 165.572116 846.678040 1 165.686490 803.219788 1 166.937381 840.248718 1 166.974470 1937.584229 2 167.020543 5621.293457 7 168.041458 894.426697 1 170.023578 34047.484375 40 171.007534 22314.417969 26 172.010710 1377.745117 2 172.020514 9697.783203 11 173.004682 6874.319824 8 175.615100 814.264954 1 176.851396 770.617249 1 177.579240 795.351624 1 177.909200 738.847839 1 178.086872 7859.236328 9 179.034442 2523.754883 3 180.052112 1770.906250 2 181.036138 1402.347412 2 181.491215 827.196960 1 184.373413 1302.096436 2 188.969904 1330.409180 2 188.998864 951.122742 1 190.965394 19148.875000 23 190.988331 945.207581 1 191.019252 5576.880859 7 192.989114 1537.682617 2 192.991140 784.703186 1 193.909201 782.443542 1 194.746511 774.425598 1 197.042264 12965.112305 15 198.026267 5221.454102 6 198.045748 1238.105225 1 199.153522 797.264343 1 200.360605 943.892883 1 203.017627 4295.353516 5 204.337303 825.278625 1 205.356509 831.210632 1 206.081763 4034.078369 5 206.971664 1748.987305 2 210.304029 863.995178 1 210.844970 857.437927 1 210.998915 1014.805115 1 212.972768 903.229553 1 213.972167 1798.242676 2 214.968494 11075.316406 13 215.975993 1296.730469 2 218.982570 1853.196533 2 219.968520 930.198059 1 220.508838 806.048645 1 221.929890 1123.095703 1 222.489368 855.475159 1 224.077857 2935.799072 3 224.478273 814.663635 1 224.926281 1629.933594 2 225.062093 3324.254395 4 226.014305 774.246887 1 226.597687 1063.762207 1 226.882800 826.109070 1 231.935298 1489.632813 2 232.014065 1878.144043 2 232.424569 809.926819 1 232.959049 951.409973 1 232.998017 1030.651855 1 233.007424 1204.260010 1 233.262314 835.443909 1 233.938884 1896.355713 2 234.914030 1013.424622 1 234.955530 12428.407227 15 235.166604 889.310730 1 238.108013 3666.913086 4 241.148815 780.217224 1 242.963127 7092.671387 8 243.395152 760.842834 1 246.073643 2468.094971 3 247.058211 3445.500977 4 248.039105 22773.611328 27 248.124002 749.448059 1 249.023624 3829.386475 5 249.042929 1636.519287 2 249.131314 828.555481 1 250.435040 1026.800781 1 253.679930 752.494690 1 254.980336 1405.391846 2 256.049856 901.967346 1 256.678018 770.377502 1 257.278866 930.279602 1 264.988043 5559.379395 7 266.102349 3364.091064 4 266.489866 874.266052 1 267.072731 2148.115234 3 267.860318 851.286072 1 269.067007 10188.023438 12 269.101199 1477.008057 2 270.071275 1670.548340 2 270.084692 7965.205566 9 270.991813 1320.562500 2 271.044919 1321.232422 2 271.055879 2520.442383 3 271.062624 7321.632324 9 271.069369 301533.468750 357 271.076115 6622.345215 8 271.083704 2694.947266 3 271.087920 1043.484131 1 271.146959 1103.032959 1 272.066225 4822.788086 6 272.072160 21507.015625 25 272.075551 2169.572998 3 272.847066 769.843201 1 273.070294 770.779114 1 273.072851 1155.841797 1 274.061073 2394.060059 3 275.017612 1100.495850 1 275.045188 1326.692139 2 277.920973 1750.955566 2 278.919810 1261.861328 1 279.953244 2941.729980 3 280.858993 7700.711426 9 280.920362 2655.661865 3 280.981752 1219.496094 1 283.095439 788.881409 1 286.079541 8325.992188 10 288.968103 978.777283 1 289.660751 828.017151 1 290.701125 837.992981 1 292.409158 863.453796 1 293.050710 47941.292969 57 293.058293 894.874207 1 293.660146 879.106262 1 294.047487 1680.629883 2 294.054155 3233.959473 4 298.869178 2389.388672 3 298.929709 1196.131836 1 305.076989 1547.501709 2 305.767775 782.712830 1 306.048792 4606.824707 5 306.874875 1839.137695 2 307.051674 950.798279 1 308.061537 1728.031738 2 309.025066 1940.533691 2 316.940283 1630.631348 2 323.980348 3420.160400 4 324.987478 7350.025879 9 325.553835 1237.571533 1 325.991528 1296.709717 2 326.989067 1211.859375 1 328.140503 20438.595703 24 329.143417 2192.446289 3 329.777242 868.680969 1 330.060285 4000.358154 5 330.858158 772.928772 1 332.995809 1059.117920 1 334.405480 963.021912 1 334.990853 803.862122 1 336.884689 2107.084473 2 346.053633 2071.768555 2 346.970056 1740.613770 2 351.006372 1164.729004 1 355.021257 4113.152832 5 356.134762 6400.935547 8 357.276479 1132.048096 1 358.150780 2675.460938 3 359.956771 880.333557 1 360.886264 2205.363281 3 365.230544 867.220520 1 365.991312 1312.143066 2 369.438995 1042.368652 1 369.985623 1213.038086 1 370.905668 818.696106 1 370.993406 1243.549805 1 374.145477 3994.640869 5 374.968578 986.765076 1 378.856079 957.826599 1 378.896485 23626.941406 28 379.001014 2561.554199 3 380.901180 966.966370 1 382.083702 778.045471 1 383.758449 910.875793 1 385.886388 927.705017 1 389.477332 786.824402 1 395.943507 917.423767 1 396.906839 2066.185547 2 401.610850 761.145569 1 404.924805 1051.690186 1 405.239034 794.631042 1 405.956661 904.968811 1 407.107283 4222.944336 5 407.850110 1210.856689 1 415.686001 863.760559 1 419.080415 1956.822510 2 421.154692 1092.870605 1 422.955021 1023.990295 1 424.102801 776.870911 1 425.401098 971.217712 1 428.932231 991.598083 1 429.088361 1442.905029 2 431.332238 4204.946777 5 432.335924 940.563293 1 436.625404 841.247864 1 437.336441 947.155701 1 442.983847 2103.645752 2 445.053794 1661.757080 2 447.325907 1392.973877 2 449.320212 1100.351318 1 449.376000 795.027893 1 451.072572 3336.980225 4 453.883862 876.396423 1 456.347398 768.517151 1 458.415390 888.253235 1 459.277020 2505.638184 3 461.026286 8485.781250 10 462.030358 2730.218750 3 464.178712 7074.271484 8 464.275088 811.888123 1 465.181732 1230.776611 1 466.096738 835.085999 1 470.978898 2179.779053 3 475.320839 4948.844727 6 476.038229 1382.137451 2 479.435386 776.199036 1 485.857789 856.778625 1 486.163455 1066.447021 1 487.303639 926.769714 1 489.921665 988.621643 1 489.940104 32915.410156 39 490.259885 1443.395996 2 490.943544 2417.170410 3 491.315742 2067.319092 2 492.172786 3245.017090 4 493.236901 1512.110107 2 493.311415 2066.948242 2 494.190293 2004.642822 2 495.984327 1833.306885 2 496.989655 1192.959229 1 499.274969 1303.093262 2 499.500571 897.781799 1 503.267574 2641.777100 3 503.955117 4481.426758 5 504.920476 1106.332764 1 504.939769 58513.347656 69 504.952631 1475.090088 2 505.942359 4297.778320 5 506.943625 1398.504150 2 507.310421 1251.822754 1 507.950029 25937.347656 31 508.955095 1900.872559 2 509.306704 4846.140137 6 513.018507 786.209900 1 513.950596 25260.158203 30 514.953662 1866.564453 2 517.333017 1582.193848 2 518.892695 15666.458008 19 519.310546 7912.278809 9 519.899072 1299.862305 2 520.315897 3232.195801 4 521.308429 1259.055176 1 521.965688 4464.214355 5 522.752879 976.702454 1 522.949390 50321.992188 60 522.967466 1107.629883 1 523.954002 5852.155273 7 524.954695 1295.565430 2 525.079699 830.033875 1 526.215869 1083.581543 1 526.921279 1214.993652 1 528.664612 897.465149 1 529.140313 884.341614 1 529.946101 14313.695313 17 530.950149 1425.846924 2 531.961689 9329.882813 11 532.311886 2061.548340 2 532.964499 1055.763916 1 533.306379 5510.067383 7 533.327321 1584.036621 2 533.434378 960.972961 1 534.312996 1207.521973 1 535.306085 20143.957031 24 535.322465 2753.355957 3 535.945460 12948.761719 15 536.308985 4331.475098 5 537.302940 11497.793945 14 538.306741 4470.674316 5 541.218497 13070.568359 15 541.280351 1279.719971 2 542.221367 1784.933105 2 542.904243 2817.686523 3 543.145707 1919.229492 2 543.215068 6245.426758 7 544.216300 12320.079102 15 545.215492 16367.367188 19 545.326149 1942.738281 2 546.217439 7994.537598 9 547.217313 20055.074219 24 547.258429 2063.537842 2 547.304388 1845.663330 2 547.955692 9567.772461 11 548.219935 3079.328369 4 549.208293 1251.278320 1 549.218019 6745.370605 8 549.960453 1978.765869 2 550.223709 1050.238770 1 550.323698 1099.578857 1 550.943751 17041.816406 20 551.317753 1091.668701 1 551.821914 755.792175 1 551.949287 1274.234375 2 555.264169 3954.887939 5 556.266689 1272.574951 2 559.955905 5682.166992 7 560.951083 1540.949219 2 561.320247 13725.128906 16 561.357938 1794.462891 2 562.019392 908.675110 1 562.324104 2969.517578 4 562.903993 956.313660 1 563.280139 1053.046631 1 563.300345 69661.382813 83 563.312975 1751.037598 2 563.333183 1063.693115 1 564.304456 17867.058594 21 564.317119 798.598694 1 564.897557 5645.559570 7 565.032022 890.312805 1 565.125922 1172.324463 1 565.296017 2537.902588 3 565.306174 2744.900879 3 567.103245 1199.585449 1 567.276786 4702.918945 6 568.283874 1746.591797 2 575.949369 2830.859863 3 576.296846 848.219421 1 578.304236 969.056335 1 578.317373 943.600403 1 579.311866 3204.139160 4 585.927465 2524.019287 3 586.933601 881.063049 1 588.910461 938.518860 1 592.253813 10241.926758 12 592.275599 795.507019 1 593.259915 2716.314453 3 597.064679 3398.264893 4 599.292505 1460.024414 2 600.216576 1219.847168 1 600.925643 1842.934814 2 607.327423 2979.075928 4 611.302803 4723.239746 6 613.163127 853.924500 1 613.283625 5474.372559 6 615.242374 1536.508545 2 618.039903 902.349182 1 619.045517 2059.530029 2 619.418158 848.406433 1 621.046578 1109.265869 1 625.337825 1930.336670 2 625.757564 960.642639 1 625.976469 3304.115479 4 625.991264 722.224792 1 631.258848 1880.541992 2 631.288814 7568.267090 9 632.260865 1044.479004 1 632.287899 956.878723 1 633.262259 2531.036133 3 634.042767 980.186829 1 635.266148 1679.154053 2 636.283790 1675.863770 2 640.976350 2245.221191 3 641.623754 934.015198 1 644.733234 860.173523 1 645.296517 1249.149170 1 649.989121 1821.541504 2 653.333176 3188.883057 4 654.929383 3010.555908 4 655.338065 955.696594 1 655.347574 950.721252 1 657.310804 1842.490479 2 659.369230 856.559631 1 660.243385 1350.708740 2 665.210470 931.299255 1 679.183538 2253.737549 3 680.187886 1085.662842 1 680.271682 811.555237 1 681.271726 1422.313965 2 682.290813 2636.507324 3 683.291940 2419.183350 3 686.261023 789.775452 1 686.954440 1032.065430 1 688.426324 860.353577 1 691.765722 1164.000244 1 691.879173 925.942200 1 694.043502 804.641663 1 701.165690 6991.626953 8 703.317388 2267.348145 3 715.370457 1151.088379 1 717.257549 1026.182373 1 731.638742 796.404602 1 747.204889 1598.061768 2 754.708560 1116.640869 1 757.694422 793.095276 1 758.459441 829.551575 1 762.015752 1668.958740 2 766.514467 742.538391 1 772.320810 980.021667 1 773.534703 963.706726 1 777.062626 851.448547 1 786.028304 1094.993164 1 788.168538 929.953552 1 790.972762 1120.212891 1 796.146488 907.371277 1 798.328208 810.299500 1 800.061236 912.609192 1 802.018719 997.695007 1 815.220419 2029.935303 2 816.232803 984.878967 1 819.799910 881.204529 1 829.711718 979.261169 1 839.142658 887.255310 1 845.614021 1024.134277 1 848.595183 1038.514160 1 857.605403 928.766296 1 859.592240 898.075745 1 861.834501 1005.641174 1 880.507243 918.074768 1 882.970670 896.587585 1 891.141580 732.135803 1 891.584031 1092.585938 1 891.639361 1915.902100 2 892.273503 3412.590576 4 893.629613 1492.092773 2 896.640191 946.962341 1 903.589165 1016.661926 1 903.635352 2873.515137 3 904.626652 757.831604 1 904.642074 1637.710938 2 905.980119 3978.572510 5 907.274666 2820.958008 3 908.271962 1375.659668 2 916.283667 1297.563232 2 917.285361 1191.009277 1 917.652885 13156.613281 16 918.651565 8516.893555 10 919.630801 24560.705078 29 919.657146 2298.752930 3 920.632712 12684.860352 15 921.630976 3695.168213 4 922.075170 989.134216 1 922.641454 1267.776123 2 928.242259 856.899109 1 928.915855 852.869690 1 930.731795 855.572693 1 938.554070 3479.961914 4 939.559867 2011.029785 2 940.556383 1047.542480 1 945.310177 834.900574 1 946.585410 1003.740540 1 947.659262 927.891785 1 948.585893 18123.539063 21 949.585749 10694.875000 13 950.587187 2976.084473 4 963.485728 841.409851 1 971.307800 1076.870850 1 980.564212 969.021301 1 983.663559 1038.697021 1 988.619103 995.580261 1 991.792154 756.586243 1 994.820427 923.712463 1 998.768419 851.334534 1 1005.969235 15085.643555 18 1006.976678 1115.428223 1 1009.662521 1365.940430 2 1010.663378 1242.025391 1 1013.424944 769.800354 1 1016.571282 1592.680420 2 1017.576299 1575.862549 2 1018.576665 897.109924 1 1019.277184 898.723816 1 1027.603160 1358.100586 2 1028.605887 755.521301 1 1030.103362 951.633118 1 1030.584494 984.326721 1 1037.633699 4507.091309 5 1038.606879 1038.860596 1 1038.638499 2277.556396 3 1039.613093 1386.175537 2 1041.166413 998.962952 1 1043.264148 908.340515 1 1065.994028 929.837463 1 1069.309249 771.529480 1 1077.581738 876.948181 1 1078.183467 772.422302 1 1078.604977 918.032288 1 1085.876230 778.573181 1 1105.902895 1384.053711 2 1105.965432 14853.527344 18 1106.966746 3052.117676 4 1107.370437 880.370667 1 1113.213778 855.771545 1 1116.519242 952.576355 1 1117.676103 850.532532 1 1128.584605 819.543030 1 1138.825403 876.848206 1 1139.973482 955.081726 1 1150.229994 844.528503 1 1165.985321 15811.652344 19 1166.986407 4117.375488 5 1171.791429 796.337219 1 1193.489536 873.999451 1 1202.199226 795.804626 1 1204.336270 850.852356 1 1205.956640 8926.844727 11 1206.962121 1282.133057 2 1213.492562 852.557190 1 1218.242456 867.973572 1 1230.839344 759.274597 1 1232.717915 807.011658 1 1233.969956 2352.256104 3 1247.203230 972.491394 1 1255.953397 1676.392334 2 1257.957211 1114.438232 1 1260.422230 1178.018311 1 1265.978062 32854.531250 39 1266.020614 880.982605 1 1266.982865 7062.406250 8 1267.980333 1139.177246 1 1275.391464 792.619446 1 1282.971940 1509.462158 2 1283.979661 999.544617 1 1290.655241 1227.010742 1 1304.911301 1414.968750 2 1305.936070 1625.044434 2 1314.997313 996.554626 1 1315.195539 871.531921 1 1333.966349 7979.363770 9 1334.574079 851.205261 1 1334.970248 2276.694824 3 1355.948671 1598.201416 2 1357.931847 1008.785583 1 1365.974981 19473.281250 23 1366.977040 6573.729004 8 1367.980202 1514.600830 2 1381.830596 1054.637939 1 1382.966749 1105.365967 1 1384.347552 905.626038 1 1390.332142 1030.546387 1 1392.734885 1051.459961 1 1405.957398 838.425110 1 1412.443793 955.714539 1 1433.640026 893.635559 1 1433.958002 5444.865234 6 1434.963914 1605.452393 2 1465.969084 11226.353516 13 1466.955795 2624.898926 3 1472.171088 959.909851 1 1474.436123 941.816833 1 1483.969865 1595.018555 2 1487.009430 963.659973 1 //