ACCESSION: MSBNK-NAIST-KNA00189
RECORD_TITLE: Guanosine; 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] Guanosine (exact mass = 283.09167) and Guanine (exact mass = 151.04941) and 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) 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: Guanosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C10H13N5O5
CH$EXACT_MASS: 283.091669
CH$SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N
CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
CH$LINK: CAS
118-00-3
CH$LINK: CHEBI
16750
CH$LINK: CHEMSPIDER
6544
CH$LINK: COMPTOX
DTXSID00893055
CH$LINK: INCHIKEY
NYHBQMYGNKIUIF-UUOKFMHZSA-N
CH$LINK: KAPPAVIEW
KPC00589
CH$LINK: KEGG
C00387
CH$LINK: KNAPSACK
C00019679
CH$LINK: NIKKAJI
J10.076E
CH$LINK: PUBCHEM
CID:135398635
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.505722 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 198.075668
PK$SPLASH: splash10-0f7k-0920000000-8623dfbfe7be9f35ce79
PK$NUM_PEAK: 214
PK$PEAK: m/z int. rel.int.
100.111848 47849.746094 1
102.033553 39058.125000 1
102.054582 56052.070313 1
102.091007 55401.789063 1
110.034570 44754.761719 1
123.043741 73201.843750 1
128.044836 64003.046875 1
134.080891 44109.011719 1
135.022777 46116.757813 1
135.023962 35670.511719 1
135.043524 68175.953125 1
136.033941 37124.007813 1
136.056420 51153.289063 1
136.057319 76494.351563 1
136.058818 93671.875000 1
136.061516 9843138.000000 155
136.064214 92089.843750 1
136.066013 43652.011719 1
136.066612 51573.179688 1
136.089100 35438.437500 1
137.045293 849419.625000 13
137.058324 66092.906250 1
137.064689 343705.406250 5
139.038624 252452.953125 4
141.958171 53467.195313 1
149.023248 63997.468750 1
151.514362 45552.269531 1
151.874319 43512.609375 1
151.958493 73354.359375 1
151.995297 47376.332031 1
152.023971 218393.703125 3
152.029990 35874.589844 1
152.031407 37896.031250 1
152.034947 38877.328125 1
152.036010 37800.906250 1
152.038488 43943.679688 1
152.039197 39782.765625 1
152.040259 50138.957031 1
152.042029 41470.800781 1
152.044154 54336.015625 1
152.046279 73256.953125 1
152.047341 118136.648438 2
152.050174 285313.625000 4
152.051591 360580.937500 6
152.053362 493814.687500 8
152.056549 54426592.000000 855
152.059737 501892.531250 8
152.060799 234717.468750 4
152.061862 268245.843750 4
152.062570 308965.000000 5
152.064695 64103.492188 1
152.066112 111241.929688 2
152.067529 705477.562500 11
152.070362 52509.308594 1
152.073196 42190.804688 1
152.073905 39502.941406 1
152.077447 45276.820313 1
152.079572 36977.542969 1
152.080989 45086.386719 1
152.082406 34399.953125 1
152.083115 32517.876953 1
152.089137 225377.968750 4
152.117129 53177.914063 1
152.154345 90083.710938 1
152.239107 57093.382813 1
152.601651 50022.777344 1
153.040204 608693.375000 10
153.053436 684859.750000 11
153.059516 2642087.000000 41
153.073109 84276.070313 1
154.056186 31863.740234 1
154.060159 45486.296875 1
158.002177 75245.140625 1
163.132278 66784.289063 1
165.054298 68263.929688 1
167.055748 138761.921875 2
171.148702 772417.125000 12
172.976690 64170.218750 1
174.127150 368192.625000 6
181.044183 32224.041016 1
181.049244 1420901.375000 22
182.052360 53076.824219 1
182.076953 32738.587891 1
182.081130 3539113.750000 56
182.085306 35989.914063 1
182.984796 259873.343750 4
183.083955 184529.875000 3
187.125577 130672.664063 2
190.988548 35284.656250 1
193.068373 52622.085938 1
194.117473 775494.312500 12
195.121081 39129.871094 1
196.060395 378002.218750 6
197.270009 51807.742188 1
197.804905 47358.542969 1
197.930028 79566.992188 1
197.985266 54441.351563 1
198.027369 216971.343750 3
198.038423 40913.042969 1
198.042634 36632.773438 1
198.048951 41356.800781 1
198.050004 35397.062500 1
198.052110 48676.781250 1
198.054216 53568.515625 1
198.057375 69033.218750 1
198.060534 87672.593750 1
198.062113 103358.015625 2
198.066325 286182.156250 4
198.068431 356772.437500 6
198.071064 525238.000000 8
198.075803 63601084.000000 999
198.080542 498412.156250 8
198.082122 241308.671875 4
198.083701 279100.468750 4
198.084754 324447.406250 5
198.087914 60781.476563 1
198.090020 104730.945313 2
198.092127 42450.882813 1
198.093180 59606.054688 1
198.095287 56873.203125 1
198.096340 48337.382813 1
198.098447 44145.875000 1
198.100553 48200.917969 1
198.101606 45881.371094 1
198.103713 34863.000000 1
198.106873 51807.597656 1
198.112140 42782.292969 1
198.114247 36005.097656 1
198.124255 224749.609375 4
198.165874 60241.859375 1
198.221212 88283.304688 1
198.347257 63483.804688 1
198.886544 53470.140625 1
199.072100 81036.375000 1
199.073161 79977.609375 1
199.078467 5573965.000000 88
199.083773 41111.570313 1
199.178780 54823.199219 1
200.079141 276121.375000 4
210.075326 182716.656250 3
222.111063 32743.896484 1
224.127351 74061.046875 1
242.561791 32796.710938 1
268.103376 50098.273438 1
269.087828 1804291.000000 28
270.090289 60523.253906 1
283.849105 32336.267578 1
284.015383 90177.570313 1
284.066923 36151.093750 1
284.072349 36272.472656 1
284.075967 46125.859375 1
284.083202 118541.960938 2
284.086819 146640.531250 2
284.091342 238733.546875 4
284.098577 32764858.000000 515
284.105813 211283.312500 3
284.107622 207747.515625 3
284.109431 102375.703125 2
284.113954 125498.875000 2
284.120286 33816.296875 1
284.123000 51160.511719 1
284.182713 96258.335938 2
284.349284 32067.767578 1
285.095216 220792.203125 3
285.101581 3318865.000000 52
286.101679 99032.906250 2
286.104422 53570.027344 1
287.109806 231041.125000 4
303.105210 1999030.000000 31
304.108430 82474.367188 1
306.201714 40917.175781 1
307.083094 3994951.500000 63
307.089193 32932.945313 1
307.583792 663133.687500 10
308.079586 132231.546875 2
308.084693 42000.398438 1
330.057635 142346.656250 2
333.127873 40691.773438 1
348.069074 778481.437500 12
349.072120 36488.375000 1
349.125097 3821180.000000 60
350.120341 35087.671875 1
350.126528 264891.250000 4
391.282894 411481.500000 6
392.284786 67144.664063 1
395.142987 182618.515625 3
396.146347 33427.675781 1
419.151054 33607.277344 1
420.135037 435081.062500 7
421.137180 35646.160156 1
435.147156 2114291.500000 33
436.148462 142080.234375 2
466.155661 1332755.125000 21
467.157219 135458.156250 2
481.165725 3596959.000000 56
482.168074 408916.031250 6
483.171552 53424.410156 1
499.116803 56759.132813 1
526.334395 39162.648438 1
542.329516 34078.902344 1
552.178084 330160.031250 5
553.179390 57355.550781 1
567.189834 1558387.750000 24
568.191334 176824.703125 3
588.349282 110988.976563 2
613.157071 1141890.500000 18
614.159174 114266.437500 2
615.152208 57269.757813 1
631.158257 51950.882813 1
764.255221 105149.265625 2
850.281477 35732.117188 1
896.251120 128132.398438 2
1047.350261 37416.179688 1
1179.341253 41242.007813 1
//
