ACCESSION: MSBNK-NAIST-KNA00569
RECORD_TITLE: Hypoxanthine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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$LINK: INCHIKEY
FDGQSTZJBFJUBT-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8045983
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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
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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
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//
