ACCESSION: MSBNK-NAIST-KNA00708
RECORD_TITLE: Inosine; 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] Inosine (exact mass = 268.08077) 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: Inosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C10H12N4O5
CH$EXACT_MASS: 268.08077
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N=2)c(n3)C(=O)NC2
CH$IUPAC: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS
58-63-9
CH$LINK: CHEBI
17596
CH$LINK: KEGG
C00294
CH$LINK: KNAPSACK
C00019692
CH$LINK: NIKKAJI
J1.388I
CH$LINK: PUBCHEM 3588
CH$LINK: INCHIKEY
UGQMRVRMYYASKQ-KQYNXXCUSA-N
CH$LINK: COMPTOX
DTXSID2045993
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.524938 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 267.073303
PK$SPLASH: splash10-015i-0696011000-cc6a94ba8780ec8ca5a2
PK$NUM_PEAK: 290
PK$PEAK: m/z int. rel.int.
107.036515 35813.761719 7
108.020506 44021.597656 9
111.020138 5983.453613 1
112.985627 19284.703125 4
126.028815 3487.480225 1
126.030954 97348.140625 20
126.033092 3594.772705 1
127.034244 2632.383057 1
129.001496 3991.132813 1
134.020322 5470.861816 1
134.023547 5327.703613 1
134.028237 4419.183105 1
134.044655 40358.988281 8
134.047294 1166557.250000 241
134.049640 42438.781250 9
134.052279 13341.471680 3
134.054332 5418.392578 1
134.074274 5731.327637 1
134.949062 5151.178223 1
135.003576 10640.957031 2
135.010688 2832.568115 1
135.016320 3263.975830 1
135.019284 3121.688965 1
135.020470 5509.249023 1
135.021655 3745.259277 1
135.023434 10635.453125 2
135.024620 7393.359375 2
135.027288 56270.167969 12
135.028473 67955.031250 14
135.030845 2046453.625000 422
135.033513 75306.109375 16
135.035885 22126.326172 5
135.038256 9123.452148 2
135.039739 3174.051025 1
135.041221 4216.768555 1
135.042111 3048.629150 1
135.043297 11636.475586 2
135.045076 3220.370605 1
135.045965 3210.596436 1
135.050116 50559.273438 10
135.052192 3654.767822 1
135.058122 10285.451172 2
135.112999 4603.172852 1
136.027958 24150.525391 5
136.034253 93580.562500 19
136.036951 2812.166504 1
139.006862 15052.848633 3
140.046230 27061.005859 6
147.012168 5391.703125 1
147.031029 2945.265381 1
148.043700 70725.570313 15
149.046927 19702.494141 4
150.041981 5254.164551 1
176.038372 13508.904297 3
177.041695 18187.197266 4
188.038389 15550.229492 3
203.978487 3970.016113 1
248.059735 58550.589844 12
249.062942 6820.999512 1
259.022392 4085.398438 1
264.012736 3765.203613 1
266.089183 7130.373535 1
266.845240 8948.042969 2
266.967992 2445.853760 1
266.985299 2615.602295 1
266.997663 18516.101563 4
267.014149 3696.552002 1
267.016622 5671.602539 1
267.019919 3500.235352 1
267.024041 2440.638916 1
267.026514 3657.736084 1
267.029812 4608.811035 1
267.033109 5435.135742 1
267.038056 2979.522705 1
267.041354 5684.130371 1
267.044652 9150.608398 2
267.047950 5163.569336 1
267.052072 19205.091797 4
267.059493 37483.437500 8
267.066089 124026.937500 26
267.073511 4840983.000000 999
267.080108 126317.804688 26
267.087530 42383.671875 9
267.093302 14928.763672 3
267.098251 5543.920410 1
267.101550 7362.719238 2
267.104024 5356.115234 1
267.107323 2860.648926 1
267.108972 2861.729980 1
267.112272 4526.260254 1
267.115571 5586.211914 1
267.118870 4017.466309 1
267.123819 3254.972412 1
267.128768 4474.420898 1
267.132068 4994.348633 1
267.143616 3058.763672 1
267.149391 17941.509766 4
267.160116 2520.048584 1
267.163416 2540.714355 1
267.301248 7997.106445 2
268.062481 4439.849121 1
268.070773 43192.449219 9
268.076578 508160.937500 105
268.084042 12311.753906 3
268.090676 4266.748535 1
269.076968 25928.306641 5
269.079470 10772.448242 2
282.066000 2875.452637 1
282.083901 12042.853516 2
302.057173 3246.057861 1
302.066099 150430.328125 31
302.074034 3186.976807 1
303.024537 3671.921631 1
303.041480 2525.357178 1
303.049454 93431.640625 19
303.054437 4278.584473 1
303.068392 14083.721680 3
304.052643 5541.633789 1
304.062660 41058.238281 8
305.046728 22646.375000 5
305.065854 3033.013916 1
306.049743 2765.586182 1
312.094904 20783.943359 4
313.078481 9992.170898 2
321.052027 39063.847656 8
322.055351 3749.837402 1
325.031698 4631.640137 1
329.084698 29612.580078 6
330.069287 13018.860352 3
335.060302 18437.832031 4
346.056001 3175.190186 1
365.040669 7740.256836 2
365.049893 2647.560059 1
366.997367 3419.623291 1
367.058477 5669.755371 1
380.082227 15873.113281 3
381.066914 5897.506348 1
382.722242 4674.465820 1
382.982658 8257.760742 2
383.015228 2646.323486 1
383.039305 2582.903076 1
383.043554 4166.462891 1
383.063384 4616.240234 1
383.077549 10898.385742 2
383.083215 6452.049805 1
383.090298 18604.941406 4
383.101631 68641.117188 14
383.112965 2898381.250000 598
383.125716 63846.660156 13
383.132800 5598.969238 1
383.138468 20722.130859 4
383.146969 7768.894043 2
383.151220 6295.306152 1
383.155471 3297.934814 1
383.161139 3930.064941 1
383.166807 3117.581299 1
383.209322 2541.686035 1
383.243339 8307.866211 2
383.504287 3890.362793 1
384.095239 3092.847412 1
384.103772 10962.511719 2
384.116573 416266.468750 86
384.123684 6254.861816 1
384.129374 8288.767578 2
385.097000 3181.166748 1
385.109850 106808.781250 22
385.116989 10705.041992 2
385.119845 11557.276367 2
386.112719 12545.746094 3
397.018859 4743.038086 1
405.095683 22773.882813 5
406.103453 4787.324219 1
413.062817 5834.469727 1
415.140461 99761.500000 21
416.123416 6277.598145 1
416.142661 9008.836914 2
419.090074 15386.788086 3
421.087684 3695.566650 1
426.021680 3904.984863 1
437.034157 8565.760742 2
438.106331 3118.104004 1
445.041338 3314.930664 1
446.109306 3860.896484 1
451.101503 4608.905273 1
453.077411 6023.987793 1
470.043661 5880.691895 1
470.103352 2680.694580 1
478.051965 4054.800293 1
481.081751 4763.241699 1
483.037399 3205.594238 1
504.939683 4482.563477 1
506.045492 3688.447510 1
516.050374 4438.743652 1
516.107964 6718.269043 1
529.946008 4919.900879 1
534.170591 159261.359375 33
534.189251 3036.861572 1
535.116506 3753.599609 1
535.135216 15077.132813 3
535.153927 792543.250000 164
535.172639 30378.082031 6
535.196030 4297.485352 1
536.135290 3143.042969 1
536.156399 148227.812500 31
536.168127 3649.127930 1
536.177509 4456.878906 1
537.159339 15258.999023 3
538.162737 2788.370361 1
550.165095 3791.530762 1
556.122854 18893.406250 4
557.135154 35193.339844 7
558.127801 2471.135498 1
558.140257 7087.243164 1
559.110613 5282.813477 1
569.162688 4273.515625 1
570.146511 4041.528320 1
571.130308 20056.669922 4
572.134752 4255.513672 1
573.128887 6878.411621 1
581.157558 2960.532227 1
586.085490 5906.583008 1
588.066145 3322.767334 1
589.072395 5922.360840 1
619.094882 4896.135254 1
619.153092 2743.778809 1
650.211355 44505.312500 9
651.167803 8159.399414 2
651.196058 505276.625000 104
651.211756 10876.979492 2
651.218036 5984.291504 1
651.224315 6172.377441 1
651.249434 3469.150635 1
652.198734 109561.609375 23
653.187957 7384.449219 2
653.200573 13827.309570 3
654.192077 2648.472168 1
673.177387 26669.677734 6
674.178359 4489.505859 1
675.151735 3510.508301 1
695.112047 8545.007813 2
696.110305 2497.640625 1
704.107296 3521.690918 1
705.110851 2647.552002 1
705.117926 2712.479736 1
727.139128 2854.804688 1
728.121810 5480.067871 1
738.127356 4111.319824 1
767.236544 88662.593750 18
768.237279 21550.314453 4
769.227880 3575.516357 1
789.218765 8937.939453 2
791.195428 3145.417480 1
801.268156 3301.549072 1
802.250361 14069.523438 3
803.199967 2493.169189 1
803.234373 182826.140625 38
803.260180 2947.045898 1
804.237433 46132.687500 10
805.242373 10089.272461 2
820.150228 2764.278564 1
821.154029 4451.864746 1
825.214593 5779.823730 1
826.223222 2698.723877 1
839.211413 4789.023926 1
854.166060 2467.054932 1
918.293808 3852.078125 1
919.277738 126728.500000 26
920.279072 43219.550781 9
921.282044 6907.305176 1
941.259647 7105.651367 1
942.258869 3343.841797 1
1005.975106 3644.270752 1
1035.313550 7835.038086 2
1036.321284 4018.685059 1
1070.327176 2465.517334 1
1071.313596 28496.322266 6
1072.314649 14636.179688 3
1073.317106 4626.898926 1
1105.972212 4696.991211 1
1165.992668 3992.147949 1
1187.359099 11512.952148 2
1188.364625 6166.034668 1
1265.986389 8003.404297 2
1266.991201 2849.368896 1
1339.395145 3142.027832 1
1340.405179 5268.529785 1
1365.974789 5881.875977 1
1433.968063 3541.942139 1
1455.442672 4968.738281 1
1465.979488 2804.160889 1
//