ACCESSION: MSBNK-NAIST-KNA00177
RECORD_TITLE: Inosine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, 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-Tyrosine (exact mass = 181.07389) 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.661512 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 182.081100
PK$SPLASH: splash10-001i-0930000000-344bdc0f00d958367007
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
100.111848 182304.531250 6
102.033553 123033.960938 4
102.054582 227720.671875 8
110.019746 97176.078125 3
111.020036 27222.542969 1
123.043999 128595.289063 4
133.079206 16773.248047 1
134.081185 54223.582031 2
136.061816 238568.734375 8
136.075607 840647.125000 29
136.077106 21033.746094 1
137.040747 17299.425781 1
137.041656 15243.098633 1
137.042869 54228.191406 2
137.043778 67846.351563 2
137.045596 4082485.000000 140
137.047111 121949.679688 4
137.048020 58790.988281 2
137.050748 16874.875000 1
137.073783 15563.604492 1
137.078633 43100.835938 1
137.132002 68728.648438 2
138.042535 19262.269531 1
138.048662 151518.796875 5
141.958490 149663.343750 5
149.002289 42913.003906 1
149.023248 96053.195313 3
151.096379 15036.660156 1
152.053362 39977.976563 1
152.054424 41083.039063 1
152.056549 2532509.500000 87
152.058320 67465.335938 2
152.059382 29354.320313 1
152.070008 15113.028320 1
153.040561 38563.515625 1
153.059874 72010.265625 2
155.142526 33926.488281 1
158.002552 258026.375000 9
158.096003 30020.693359 1
163.132671 246052.296875 8
165.054699 1445130.000000 50
165.057903 16917.621094 1
166.057775 83026.226563 3
167.012526 57358.902344 2
170.096285 47769.335938 2
171.138130 29981.335938 1
171.146588 25148.048828 1
171.149125 1432624.500000 49
171.151240 37251.597656 1
171.152509 16586.392578 1
172.152452 85619.546875 3
172.977120 230822.546875 8
173.078577 20171.042969 1
174.127584 652041.312500 22
174.129754 18392.976563 1
175.089843 17950.228516 1
175.130986 32518.945313 1
178.035736 14604.474609 1
179.064105 99177.195313 3
181.050164 14736.529297 1
181.370389 23345.009766 1
181.842363 21949.984375 1
181.952647 35096.234375 1
182.001334 25572.660156 1
182.030555 16217.073242 1
182.038442 93175.195313 3
182.043545 26057.474609 1
182.049112 17739.929688 1
182.052824 20289.816406 1
182.055608 17712.433594 1
182.059320 23574.017578 1
182.061176 20313.447266 1
182.063032 25731.113281 1
182.066744 28184.597656 1
182.067672 38970.203125 1
182.068600 17205.939453 1
182.069992 24561.287109 1
182.071384 53470.152344 2
182.073704 98635.078125 3
182.075097 78278.726563 3
182.076953 304745.812500 10
182.078345 474967.375000 16
182.081130 29142538.000000 999
182.083450 733826.625000 25
182.084842 347602.062500 12
182.087627 51052.410156 2
182.089019 120414.515625 4
182.090412 41775.007813 1
182.091804 30535.015625 1
182.092732 43978.980469 2
182.094589 27165.468750 1
182.096445 21524.609375 1
182.097373 20370.583984 1
182.098766 17745.228516 1
182.100158 19962.716797 1
182.102015 33096.925781 1
182.105728 17896.470703 1
182.108513 24862.843750 1
182.118262 19687.265625 1
182.119654 16192.256836 1
182.124297 99644.718750 3
182.160978 24924.041016 1
182.209283 41266.886719 1
182.320367 26475.462891 1
182.796056 22102.134766 1
182.984796 496469.843750 17
182.986666 17183.332031 1
183.077404 16676.955078 1
183.080211 29484.837891 1
183.081147 41663.023438 1
183.083955 2740320.500000 94
183.086294 79747.320313 3
183.088166 33451.082031 1
184.084708 101166.570313 3
184.086595 64733.347656 2
185.113668 31233.617188 1
186.184385 16084.094727 1
187.125577 291655.218750 10
190.028489 81560.812500 3
194.116962 22559.802734 1
196.007514 17762.822266 1
198.072643 27006.179688 1
198.075803 1611136.250000 55
198.078436 36964.585938 1
198.080015 16519.724609 1
199.078997 94370.171875 3
199.179842 208899.906250 7
208.190213 20793.898438 1
214.002990 27830.337891 1
220.111375 37748.417969 1
233.173966 26762.357422 1
269.011139 22034.023438 1
269.074489 18131.851563 1
269.076990 23169.876953 1
269.080324 67072.375000 2
269.082826 102236.929688 4
269.087828 7878989.500000 270
269.094498 76590.851563 3
269.102836 25512.994141 1
269.165384 22594.466797 1
270.084420 30648.951172 1
270.091127 758024.937500 26
270.095319 15820.014648 1
271.090774 28845.041016 1
277.199902 26022.761719 1
279.157671 23825.687500 1
282.221186 33284.937500 1
284.015383 26421.761719 1
284.079584 16685.503906 1
284.084106 25134.416016 1
284.086819 29264.226563 1
284.091342 82739.437500 3
284.093150 123881.750000 4
284.098577 9865184.000000 338
284.106718 95886.718750 3
284.114859 35406.730469 1
284.122095 15678.692383 1
284.182713 30175.771484 1
285.095216 49376.621094 2
285.101581 1030605.750000 35
286.101679 25576.701172 1
286.105336 23336.029297 1
291.068463 22804.648438 1
299.181639 19104.144531 1
307.082078 161801.781250 6
307.086143 17329.824219 1
307.583792 21661.613281 1
314.144851 15203.791992 1
344.204727 26663.558594 1
348.067847 28767.414063 1
369.009955 23591.818359 1
391.274122 16994.283203 1
391.282894 1102255.625000 38
392.286254 184939.921875 6
413.263556 18883.070313 1
420.135037 22467.900391 1
428.034459 33272.464844 1
436.339497 47571.921875 2
450.149328 15526.692383 1
450.160152 1425978.125000 49
451.163066 153424.421875 5
452.165703 15399.612305 1
465.170585 48522.410156 2
466.153760 42824.820313 1
537.166135 363638.125000 12
537.177893 14901.932617 1
538.169313 46893.714844 2
552.178084 439701.500000 15
553.179390 52390.753906 2
567.187282 40657.554688 1
572.355860 132694.953125 5
573.360707 30310.601563 1
613.157071 22577.707031 1
659.363653 14668.898438 1
//
