ACCESSION: MSBNK-NAIST-KNA00580
RECORD_TITLE: Inosine; 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] Inosine (exact mass = 268.08077) and Guanosine (exact mass = 283.09167) 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$CHROMATOGRAPHY: RETENTION_TIME 5.686167 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 267.073395
PK$SPLASH: splash10-014r-0490020000-6eeacbf0ca8726ed8542
PK$NUM_PEAK: 323
PK$PEAK: m/z int. rel.int.
107.036534 6781.575684 2
108.018617 2384.436279 1
108.020526 58173.972656 14
112.985875 26622.402344 7
122.037267 2243.205566 1
126.028837 3071.437988 1
126.030976 116307.476563 29
126.033114 4278.443359 1
127.034266 3528.275879 1
133.015617 45796.007813 11
134.023570 8556.647461 2
134.047318 6262.346680 2
134.949086 4059.839355 1
135.003896 10162.172852 2
135.008342 2140.403076 1
135.016048 2428.761963 1
135.017826 3355.237793 1
135.019012 2961.529297 1
135.020790 2972.803955 1
135.021976 2124.706055 1
135.023162 12750.480469 3
135.024644 4631.964844 1
135.025829 21470.779297 5
135.027312 74905.093750 18
135.028497 55561.175781 14
135.031165 1911527.125000 469
135.032648 29647.101563 7
135.033537 64639.781250 16
135.035019 11217.053711 3
135.036205 24958.953125 6
135.038577 11977.796875 3
135.040949 2907.334473 1
135.041838 2088.568604 1
135.042728 3647.133545 1
135.044210 2649.679688 1
135.048954 2354.402344 1
135.053402 3109.964844 1
135.058443 10240.060547 3
135.113023 4840.780273 1
136.028282 21789.205078 5
136.031879 2091.606934 1
136.034277 78881.601563 19
136.036975 2623.552490 1
139.006887 10350.022461 3
140.046570 41512.144531 10
147.031059 3599.122559 1
148.952461 3591.197021 1
149.046957 17990.537109 4
150.032984 2046.269775 1
150.036109 3847.755859 1
150.037497 2285.076660 1
150.039234 11247.555664 3
150.042011 402528.625000 99
150.045137 12579.959961 3
150.046873 2650.013428 1
150.048262 4771.763672 1
150.051040 2457.699219 1
151.026022 32008.421875 8
151.038997 4565.133789 1
151.045310 16770.400391 4
163.039929 3018.985596 1
166.974877 3587.087158 1
177.041726 10944.870117 3
180.066263 43060.882813 11
181.069738 3651.582275 1
191.019252 3392.620605 1
196.047424 2058.207520 1
196.061427 19103.576172 5
231.051594 2967.259521 1
249.062979 3073.357178 1
266.845285 6212.823242 2
266.997708 15630.885742 4
267.003478 2814.274170 1
267.006775 2052.098633 1
267.008423 2171.444092 1
267.010072 3020.416016 1
267.012545 2077.440430 1
267.015018 2292.127930 1
267.018315 2609.567871 1
267.023262 2456.171143 1
267.031506 3941.423340 1
267.036452 5475.822266 1
267.039750 5513.130859 1
267.042223 4084.224121 1
267.044697 5191.777832 1
267.047995 4543.132813 1
267.051293 17313.601563 4
267.055415 5022.616211 1
267.058713 32580.433594 8
267.066134 87390.593750 21
267.073556 4074689.500000 999
267.077679 55492.035156 14
267.080153 97906.984375 24
267.084276 17775.429688 4
267.087575 35913.957031 9
267.094172 17433.138672 4
267.097471 8421.306641 2
267.100770 4488.689941 1
267.105718 6497.571289 2
267.109017 4883.780273 1
267.113966 3498.049561 1
267.116441 2541.373779 1
267.118915 2211.168701 1
267.123864 2752.132568 1
267.130463 2488.487061 1
267.135412 3813.634277 1
267.138712 2060.168945 1
267.142011 2977.842285 1
267.149436 15948.822266 4
267.301293 5891.477051 1
268.062527 3748.966553 1
268.069990 40807.769531 10
268.076624 422302.406250 104
268.080770 6855.697754 2
268.083258 10123.764648 2
268.091551 3412.181396 1
269.072845 4276.742676 1
269.077014 25264.378906 6
269.079516 12872.763672 3
270.079660 2356.505615 1
272.088270 4608.362305 1
275.016751 5580.286133 1
279.991301 2277.494629 1
282.002518 2887.331787 1
282.060683 3361.729248 1
282.068738 8551.750977 2
282.076794 20744.146484 5
282.083954 926938.687500 227
282.089325 10049.996094 2
282.092010 20579.673828 5
282.096486 4334.813477 1
282.100067 8142.575684 2
282.107228 4381.388184 1
282.167217 3467.693115 1
283.081041 10346.592773 3
283.087340 93663.328125 23
283.091839 2250.673828 1
283.094539 2519.284180 1
284.087946 3979.462891 1
284.090660 3238.753906 1
296.035185 3911.971680 1
303.049516 119805.960938 29
303.054500 4346.025879 1
303.058487 2389.877197 1
304.052704 10645.814453 3
304.059716 2053.384521 1
305.046789 36566.355469 9
306.009346 2359.212158 1
306.049804 2825.832031 1
306.076106 20081.064453 5
313.078540 9799.509766 2
318.060440 30534.625000 7
319.063760 3508.897949 1
320.057771 7785.193359 2
323.007502 4000.853027 1
325.031758 3847.773926 1
328.045066 6225.017578 2
328.089973 6902.019043 2
330.068215 74065.820313 18
331.072019 8590.222656 2
335.060366 13147.671875 3
340.042211 2660.415527 1
345.080273 10578.553711 3
346.054849 111373.007813 27
347.059211 7987.344238 2
352.051103 2585.798584 1
361.140269 5872.509277 1
365.040722 13714.378906 3
365.049946 5257.219238 1
366.997419 4604.814941 1
375.005619 4386.862305 1
377.134402 5235.679199 1
380.051480 5918.648926 1
381.065559 19026.076172 5
383.042188 4187.123047 1
383.121516 10844.293945 3
384.125157 2138.804443 1
385.098478 5014.946289 1
387.021725 2992.403076 1
397.030866 2599.319580 1
407.087109 4978.999512 1
409.963769 2282.104004 1
411.995928 2537.492188 1
415.060632 2534.259521 1
418.122505 3251.329102 1
419.106350 4543.144043 1
426.021747 5577.494629 1
448.147484 57341.062500 14
449.151114 8480.977539 2
463.158216 15616.394531 4
464.142815 15228.100586 4
464.161707 3552.998047 1
470.128436 18559.837891 5
471.133424 3936.523926 1
472.104813 3773.751465 1
477.109488 3204.602539 1
479.153875 7536.543945 2
485.140303 4739.230957 1
486.122953 2733.917480 1
501.058641 3680.892334 1
502.066692 11442.366211 3
504.939769 3912.741211 1
510.074128 7180.812012 2
517.077457 2865.261230 1
518.109748 3902.305664 1
524.938789 3120.299805 1
534.938904 2055.467285 1
535.090876 2828.102539 1
535.114262 4093.148926 1
535.132972 11844.748047 3
535.139988 7498.634766 2
535.154021 714920.687500 175
535.172733 11238.193359 3
535.186768 2295.420654 1
535.196125 4381.198730 1
535.214839 2305.479492 1
536.135385 2153.396729 1
536.156494 130721.476563 32
536.177604 2160.074951 1
537.159434 15018.778320 4
538.068496 2575.208252 1
538.162832 2844.695557 1
541.218497 2140.479004 1
543.140924 2711.116455 1
545.215492 2212.657471 1
547.064981 4806.397461 1
548.072032 3855.682617 1
550.143250 5517.993164 1
550.165192 356565.937500 87
550.177382 4688.439453 1
550.184696 5985.439941 1
551.168596 66120.687500 16
552.169845 5215.520996 1
557.135252 50098.945313 12
558.140355 8060.034668 2
559.110711 11970.810547 3
560.116158 2580.695068 1
563.302871 4473.099121 1
565.176689 41961.902344 10
566.180732 6671.656738 2
571.130408 24785.564453 6
572.147780 17740.496094 4
573.108249 2484.267090 1
573.126395 6484.989258 2
573.152318 2644.122070 1
574.120517 2559.735107 1
581.160306 2130.048828 1
586.141890 15829.662109 4
587.145891 2422.440674 1
588.066248 9723.896484 2
588.139000 5083.849121 1
589.075199 4233.358398 1
596.134125 3597.906494 1
596.169875 6727.039551 2
598.149396 6192.691406 2
601.153924 8246.674805 2
604.085761 3811.964844 1
611.145779 57172.851563 14
611.180034 2778.697754 1
612.148914 8060.560059 2
613.140179 3172.272949 1
613.157390 3185.563232 1
614.136729 8943.323242 2
625.074964 4196.625977 1
629.145654 4610.568359 1
633.120777 2245.381104 1
660.006263 2262.686279 1
683.140112 4921.458496 1
716.227960 55992.656250 14
717.232146 16546.574219 4
718.231171 2784.599854 1
731.238842 49051.757813 12
732.226105 6541.541016 2
732.244823 15023.379883 4
733.226623 2905.732178 1
733.241627 2289.987061 1
738.210840 2922.813232 1
746.248807 7366.903320 2
747.015840 2563.153320 1
747.235761 5757.154785 1
747.255057 2772.556641 1
753.218338 2205.277588 1
760.143400 4106.510742 1
769.139340 2229.807373 1
770.143800 3792.600098 1
785.158855 2397.175537 1
803.234506 91369.562500 22
804.237566 22732.410156 6
805.238189 5583.040527 1
818.245550 62971.996094 15
819.250286 19913.437500 5
820.252435 3779.312988 1
825.214728 6299.469727 2
833.258571 13887.134766 3
834.263778 2912.882568 1
839.211551 2146.638916 1
840.227552 4810.868652 1
847.153876 2768.852539 1
882.217685 2321.283447 1
905.980119 2608.523193 1
1005.975263 5493.982422 1
1071.320386 16449.080078 4
1072.314814 8235.293945 2
1073.317271 2343.302734 1
1086.329317 10543.275391 3
1087.331173 6324.199219 2
1101.338168 5133.104492 1
1102.340118 2398.025879 1
1105.965432 7537.367676 2
1106.966746 2118.632080 1
1165.992843 6893.955078 2
1166.986407 2562.269043 1
1205.964553 4290.808105 1
1265.986573 15383.616211 4
1266.991385 3413.699707 1
1282.980622 3060.760742 1
1333.975554 3185.537109 1
1339.395335 3203.895020 1
1365.974981 13670.739258 3
1366.977040 2743.961426 1
1382.966749 2405.317383 1
1433.958002 3818.300293 1
1465.969084 4411.612305 1
//
