ACCESSION: MSBNK-NAIST-KNA00588
RECORD_TITLE: Guanosine; 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] Guanosine (exact mass = 283.09167) and 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) and Glutathione disulfide (exact mass = 612.15196) and AMP (exact mass = 347.06308) 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.501550 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 282.084198
PK$SPLASH: splash10-001j-0795222100-141afc5cf03bf2dc1b2f
PK$NUM_PEAK: 388
PK$PEAK: m/z int. rel.int.
107.036402 28141.011719 5
107.050421 8383.887695 1
108.020604 32121.498047 5
108.021664 6377.700195 1
109.029627 61699.234375 10
112.985735 4683.086914 1
121.029416 16175.861328 3
122.035590 4314.049316 1
122.037628 150798.921875 26
122.039666 4517.211914 1
123.040697 6195.701172 1
123.045080 20281.988281 3
126.030823 77043.859375 13
128.035194 16063.560547 3
133.011108 3125.074951 1
133.014007 6328.794434 1
133.015746 210043.687500 36
133.018064 7140.102539 1
134.019011 10688.250977 2
134.037186 22271.775391 4
134.047155 128260.523438 22
134.049794 3812.328613 1
134.060937 8311.785156 1
135.031298 41025.550781 7
135.042860 11610.715820 2
135.045232 296315.562500 50
135.046715 8942.051758 2
135.047604 9058.551758 2
136.048501 16860.697266 3
138.980092 7299.969238 1
139.007027 9511.625977 2
140.046398 17264.527344 3
143.046144 22000.054688 4
149.946027 4329.285156 1
150.009877 11914.632813 2
150.025846 4609.544434 1
150.029318 4004.506836 1
150.031053 3692.808594 1
150.032095 4124.958008 1
150.033484 7010.778320 1
150.034873 3519.613281 1
150.036262 18588.402344 3
150.039039 71568.007813 12
150.041817 2035264.125000 345
150.043553 73825.757813 12
150.044595 63731.910156 11
150.047720 14265.290039 2
150.050151 7209.828125 1
150.052235 5790.289063 1
150.055360 37542.804688 6
150.057791 3715.185547 1
150.062653 3909.645996 1
150.073768 11296.882813 2
150.138047 4595.154297 1
150.979901 12399.787109 2
151.025826 4291.524902 1
151.038801 23711.765625 4
151.045114 91748.640625 16
151.048270 3144.303955 1
152.071262 10025.798828 2
153.066748 3221.801025 1
160.006953 4258.683105 1
164.057635 3746.526855 1
166.975061 6437.465332 1
179.035118 70359.726563 12
191.019518 4092.478027 1
192.052697 7537.610840 1
192.990400 7910.725586 1
195.918118 4160.407715 1
196.013483 9331.403320 2
196.037336 3445.987061 1
196.042522 3041.412842 1
196.045115 3694.544434 1
196.048226 7330.248047 1
196.050301 3369.526367 1
196.052894 16783.546875 3
196.057043 58674.082031 10
196.061192 2043855.125000 346
196.063786 64303.367188 11
196.065342 59463.589844 10
196.070010 12101.915039 2
196.071566 4092.737793 1
196.073641 6230.319824 1
196.076234 5242.252930 1
196.079347 3931.272949 1
196.085053 4031.547363 1
196.108918 9488.883789 2
196.204942 3196.030762 1
197.058229 3698.895508 1
197.059797 4511.598145 1
197.064500 154815.671875 26
197.068682 3453.873291 1
198.064996 8029.572266 1
198.067630 4529.941895 1
210.087874 4403.875977 1
211.000984 30359.517578 5
218.043122 24597.925781 4
228.098657 3861.405273 1
232.037829 15674.330078 3
234.034630 4308.032227 1
242.066650 6087.390625 1
254.077796 8683.401367 1
259.056766 9670.564453 2
264.048921 3012.079102 1
267.066619 4829.559082 1
267.068268 4724.540527 1
267.073216 215995.515625 37
267.077339 7289.553223 1
267.079813 4733.929688 1
268.076282 16713.210938 3
272.088771 71149.859375 12
273.092113 4673.390625 1
275.017262 4760.911133 1
281.697315 3990.995605 1
281.836714 10214.316406 2
281.951171 2966.510010 1
282.002162 23531.957031 4
282.012004 3406.060059 1
282.019162 3096.703857 1
282.026321 3569.224854 1
282.029900 5837.474121 1
282.042428 9546.673828 2
282.047798 5344.748535 1
282.052273 8820.915039 1
282.056747 9028.048828 2
282.059432 8645.718750 1
282.062117 18089.574219 3
282.065697 8189.270508 1
282.070172 40197.234375 7
282.076438 136828.718750 23
282.084493 5900414.000000 999
282.088969 142335.078125 24
282.091654 142728.109375 24
282.098815 31664.761719 5
282.102396 9844.626953 2
282.105082 16395.039063 3
282.110453 13608.500977 2
282.115824 9959.927734 2
282.119405 7503.719238 1
282.125672 9649.587891 2
282.131940 3605.465820 1
282.137312 6792.555664 1
282.140893 4497.176758 1
282.148056 3746.402344 1
282.166860 22979.933594 4
282.331703 9951.667969 2
283.077984 7089.784668 1
283.081584 41426.144531 7
283.086983 634964.687500 108
283.091482 16077.480469 3
283.095082 15125.012695 3
284.087589 30060.324219 5
284.090303 13128.721680 2
294.028071 7892.392578 1
294.037596 5771.967285 1
301.091163 8959.418945 2
304.060343 20917.708984 4
306.069660 4546.752441 1
306.076742 214526.031250 36
306.084835 4752.371094 1
307.078745 18775.349609 3
308.071374 6633.047852 1
310.053591 3155.976318 1
318.061114 42418.222656 7
319.064437 4318.128906 1
320.057369 13075.565430 2
328.035671 5061.218750 1
328.044651 273971.937500 46
328.050264 9510.666016 2
328.053631 5047.987305 1
328.089557 49431.574219 8
329.048253 23845.945313 4
329.092237 3897.377930 1
338.048474 12115.533203 2
345.079837 9596.581055 2
345.718976 3680.623047 1
345.942547 7934.425781 1
345.998474 3417.114746 1
346.010634 3096.908691 1
346.017930 3674.785400 1
346.021578 3579.666016 1
346.025226 6954.152832 1
346.036171 15158.413086 3
346.044684 48096.816406 8
346.055630 2325465.250000 394
346.065360 52285.539063 9
346.075091 10479.096680 2
346.078740 4429.025879 1
346.083606 5908.092773 1
346.090904 4443.312500 1
346.093337 3314.641602 1
346.098203 3420.177490 1
346.103069 2985.213379 1
346.111584 3318.985840 1
346.166335 8098.963867 1
346.391558 3136.966309 1
347.052669 34835.062500 6
347.058776 221968.515625 38
347.068549 4697.287109 1
347.110086 112948.953125 19
347.116196 3460.831543 1
348.058929 17017.289063 3
348.063837 4209.212402 1
348.112916 11600.234375 2
349.062180 3099.875244 1
350.499571 3683.157227 1
364.043514 2972.903076 1
378.896017 14760.119141 2
380.051009 13960.585938 2
380.060808 3510.737061 1
383.113958 7155.810547 1
390.017629 2972.753418 1
391.114262 10356.312500 2
393.106371 4880.877441 1
393.110789 6131.473145 1
393.118152 15872.833008 3
393.129933 803339.625000 136
393.137296 17575.236328 3
393.141714 16201.685547 3
393.154969 3088.626465 1
394.133268 148172.984375 25
394.140660 3616.677246 1
395.137481 7800.615234 1
415.111254 28882.185547 5
416.114952 5974.030273 1
417.088498 7157.888672 1
422.097954 3684.669678 1
426.021226 3838.632813 1
431.076263 2990.701172 1
433.117709 3222.270020 1
433.133036 196845.593750 33
433.141552 4707.699219 1
433.146661 3025.254639 1
434.136184 23643.585938 4
446.041165 9782.028320 2
447.050225 17202.917969 3
455.056632 6535.820313 1
464.142233 21300.273438 4
465.145133 3049.694336 1
477.138402 6087.008301 1
478.970995 4243.117676 1
479.091826 3194.057129 1
479.105695 3361.654053 1
479.121545 8456.179688 1
479.137397 25511.662109 4
479.153249 1553060.875000 263
479.163157 31828.566406 5
479.169102 28808.988281 5
479.186938 6822.164063 1
479.200811 3038.973389 1
479.335608 4493.808594 1
480.141608 5201.618164 1
480.155523 299791.000000 51
480.165462 8074.546875 1
480.173414 5610.864746 1
481.158950 20951.880859 4
482.101522 12171.913086 2
497.104161 11890.562500 2
498.159111 3439.624268 1
501.134291 13265.096680 2
503.111255 3487.453857 1
504.939125 54706.171875 9
505.943866 3977.674805 1
513.952153 6994.783691 1
522.951000 10313.493164 2
525.113148 31444.250000 5
526.117166 5679.671387 1
529.947752 15969.760742 3
532.065359 3474.841309 1
533.073114 5037.531738 1
543.104385 5407.543457 1
543.109167 5273.446289 1
543.123515 361895.531250 61
543.145038 6525.954590 1
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545.130649 6590.527832 1
547.957442 3557.794189 1
550.164515 39988.273438 7
551.170363 6047.493164 1
564.942527 3215.980957 1
565.104926 5464.086426 1
565.112540 4782.690430 1
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565.160766 18396.119141 3
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565.188689 23722.734375 4
565.196305 19890.458984 3
565.219154 4997.031250 1
566.180039 225179.625000 38
566.200402 3528.202637 1
567.181655 22246.875000 4
584.183567 7403.670410 1
587.037673 2964.233398 1
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603.152013 3376.147461 1
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611.179294 20904.671875 4
612.148174 152661.125000 26
612.185374 7008.028809 1
613.139437 42485.304688 7
614.147488 4454.509766 1
615.189736 3794.328613 1
628.171094 3139.770752 1
629.124026 6854.216797 1
629.147877 396390.656250 67
629.162785 6929.935547 1
629.171729 6380.941895 1
630.150848 56555.617188 10
630.174758 3935.298828 1
630.183724 4032.068359 1
630.201657 262745.343750 44
630.216603 5819.687500 1
630.228559 3855.975586 1
631.153224 7267.120117 1
631.207151 47399.835938 8
632.206042 4972.123535 1
633.126035 7252.791992 1
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762.185782 4427.976563 1
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762.265299 12569.600586 2
762.277227 11966.643555 2
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850.278052 4719.669922 1
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1196.391407 8071.955078 1
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1265.976780 4427.310547 1
1365.983177 4136.561523 1
//
