ACCESSION: MSBNK-NAIST-KNA00308
RECORD_TITLE: Inosine; LC-ESI-ITFT; MS; POS
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 L-Methionine (exact mass = 149.05105) and Adenosine (exact mass = 267.09675) 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.646513 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 150.058258
PK$SPLASH: splash10-0uxr-0930000000-a0fe67f7ae2416b8d202
PK$NUM_PEAK: 232
PK$PEAK: m/z int. rel.int.
100.111848 163189.171875 10
102.033748 114578.671875 7
102.054776 29361.406250 2
102.091007 8695.733398 1
104.052614 351502.093750 23
104.054419 8916.622070 1
107.069996 25269.302734 2
110.019964 84334.093750 5
111.020036 27418.296875 2
113.034280 338625.500000 22
123.055343 12560.640625 1
128.106983 19537.427734 1
129.051850 13094.719727 1
130.491827 8266.497070 1
133.025866 9971.003906 1
133.027025 10818.526367 1
133.029344 15167.671875 1
133.031952 871936.375000 56
133.034271 14939.259766 1
133.079206 15410.874023 1
134.035155 14454.364258 1
135.027815 13145.492188 1
136.061816 212691.218750 14
136.961996 7808.429199 1
137.018024 24047.566406 2
137.038323 13048.428711 1
137.040444 31147.794922 2
137.041656 10564.774414 1
137.042869 69559.875000 4
137.045596 4942330.000000 317
137.048323 83400.609375 5
137.050748 27817.263672 2
137.053475 16370.231445 1
137.073479 25697.951172 2
137.129575 8671.269531 1
137.132305 62281.230469 4
138.042535 32492.455078 2
138.048969 229565.687500 15
141.958490 206156.343750 13
149.002976 77816.273438 5
149.023935 102547.343750 7
149.526546 14522.765625 1
149.879092 17066.056641 1
149.962306 20851.068359 1
149.966122 8060.013184 1
149.998388 19523.500000 1
150.026498 79811.460938 5
150.031011 9852.770508 1
150.032052 12991.700195 1
150.038647 10563.537109 1
150.039342 8787.613281 1
150.040730 9060.439453 1
150.042466 22415.492188 1
150.044896 11918.026367 1
150.045938 22984.160156 1
150.047326 12950.558594 1
150.049756 39686.914063 3
150.052187 91544.328125 6
150.053575 37624.964844 2
150.054964 227021.765625 15
150.058436 15598885.000000 999
150.061214 263554.687500 17
150.063992 88650.156250 6
150.065728 16908.533203 1
150.067117 52374.945313 3
150.068158 15527.829102 1
150.069895 18025.187500 1
150.071284 14889.908203 1
150.073367 15144.148438 1
150.074409 20564.607422 1
150.075451 7818.274902 1
150.076840 10622.039063 1
150.077534 7811.884277 1
150.080312 8043.848145 1
150.085175 14689.630859 1
150.090384 79540.328125 5
150.117826 19622.445313 1
150.154311 25961.568359 2
150.237755 18162.951172 1
150.592820 12763.205078 1
151.034655 14117.828125 1
151.055342 23226.349609 1
151.057446 59985.761719 4
151.058849 9540.967773 1
151.061304 810144.500000 52
151.064109 11390.397461 1
151.095678 24531.937500 2
152.050883 10747.129883 1
152.053716 620518.437500 40
152.056903 9519.859375 1
152.061862 36058.601563 2
153.057013 18421.449219 1
155.142891 54104.328125 3
158.002552 462814.312500 30
158.005929 8271.496094 1
158.096003 46451.437500 3
163.132671 279240.437500 18
164.136124 13427.534180 1
167.012526 45991.519531 3
167.033727 18609.701172 1
170.057742 8647.592773 1
170.065282 147082.109375 9
170.096285 66163.664063 4
170.566985 13075.634766 1
171.138130 63098.066406 4
171.141936 8264.920898 1
171.145319 20016.914063 1
171.149125 1551745.250000 99
171.152932 22388.126953 1
171.991294 10630.808594 1
172.152452 95669.812500 6
172.976690 227996.359375 15
173.078147 7910.695801 1
173.984450 8357.406250 1
174.123678 9954.628906 1
174.127584 700592.937500 45
174.131490 8623.180664 1
175.089406 17039.097656 1
175.130548 56812.894531 4
178.034839 7849.540527 1
179.063653 125155.906250 8
180.158947 9537.814453 1
180.989441 13900.640625 1
181.028540 30605.076172 2
181.987885 9027.600586 1
182.028700 97023.132813 6
182.981056 8569.687500 1
182.985263 691062.437500 44
182.989004 10030.700195 1
183.988035 13455.143555 1
184.985290 10258.409180 1
185.114619 28782.021484 2
186.184865 25925.314453 2
187.126544 336416.656250 22
188.129475 18890.976563 1
190.028984 159049.828125 10
193.021764 13332.828125 1
193.059253 13918.006836 1
193.063306 35984.464844 2
193.067867 2921885.250000 187
193.072427 42992.718750 3
193.076481 14352.011719 1
193.114999 12785.497070 1
193.130714 10681.602539 1
193.566930 26579.712891 2
193.569473 408754.656250 26
194.065888 80538.007813 5
194.070994 10011.055664 1
194.116962 22561.191406 1
195.122110 14211.983398 1
196.007514 15383.231445 1
196.153765 12501.571289 1
199.180373 227749.234375 15
200.182886 8391.925781 1
208.190213 29416.105469 2
214.002990 16008.407227 1
216.206580 17132.505859 1
217.104686 12997.630859 1
220.111375 23174.453125 1
223.063237 7944.238770 1
226.159014 11278.073242 1
233.173966 44486.843750 3
268.090109 11202.227539 1
268.096742 27717.876953 2
268.104205 2536722.500000 162
268.111668 31455.187500 2
268.118301 10104.704102 1
268.181336 10087.727539 1
268.857860 8401.480469 1
269.011973 33574.199219 2
269.050313 10737.733398 1
269.068653 15165.095703 1
269.074489 37203.972656 2
269.076990 20138.767578 1
269.081158 94720.140625 6
269.088662 8737348.000000 560
269.095332 112202.648438 7
269.103670 188220.078125 12
269.109507 26375.632813 2
269.112842 8698.399414 1
269.116178 7954.290527 1
269.119513 10505.061523 1
269.127853 8339.856445 1
269.165384 31729.837891 2
269.232125 8608.001953 1
269.318926 9760.172852 1
270.084420 28139.712891 2
270.091127 924911.062500 59
270.098673 11389.910156 1
270.106219 10371.833984 1
271.090774 31635.296875 2
271.094146 21844.933594 1
277.199902 28642.789063 2
279.157671 19417.048828 1
282.220291 38938.726563 2
291.068463 22139.322266 1
299.181639 16840.308594 1
308.574533 7959.954590 1
314.144851 22512.193359 1
321.225628 8890.374023 1
322.256836 18631.853516 1
343.208159 10567.221680 1
366.283065 10703.579102 1
369.011294 21102.816406 1
385.055761 9010.949219 1
385.128558 700076.750000 45
386.129821 47282.531250 3
387.123484 13511.789063 1
391.284356 966546.625000 62
391.296052 10879.161133 1
392.286254 150753.187500 10
413.263556 15443.692383 1
417.080785 10456.001953 1
418.138221 127846.250000 8
418.144681 8290.041016 1
419.141329 14414.249023 1
423.060195 8512.791016 1
427.374514 7857.732910 1
430.085819 9406.844727 1
436.339497 80345.867188 5
437.343196 12478.013672 1
536.184520 146432.000000 9
537.168487 620605.125000 40
537.182597 18316.083984 1
538.171671 64939.605469 4
539.172938 11581.206055 1
540.333548 79957.085938 5
541.336099 12625.274414 1
559.147407 7833.954590 1
653.206105 25006.371094 2
658.379757 37110.367188 2
659.360455 11560.665039 1
//
