ACCESSION: MSBNK-NAIST-KNA00396
RECORD_TITLE: Guanosine; 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

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 5.494547 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 284.099182

PK$SPLASH: splash10-001i-0390000000-ff54fe98a9c0e1bc104c
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  100.111848 167590.046875 4
  102.033553 77639.218750 2
  102.091202 183405.140625 4
  110.019746 71004.617188 2
  111.020036 22692.343750 1
  116.034066 48143.281250 1
  118.086052 24898.710938 1
  123.031625 24510.267578 1
  123.051218 33361.109375 1
  123.053022 47273.074219 1
  123.055343 5342010.500000 119
  123.056890 49435.582031 1
  123.057664 51943.101563 1
  123.059726 35414.281250 1
  123.079067 23705.628906 1
  124.058494 245478.453125 5
  132.076661 39535.210938 1
  133.071956 30895.455078 1
  134.044828 1662796.500000 37
  136.061516 165497.343750 4
  137.132305 50158.527344 1
  139.049773 39239.324219 1
  141.958490 164044.718750 4
  149.023248 74218.328125 2
  152.023971 34120.027344 1
  152.050883 42377.203125 1
  152.053362 94747.359375 2
  152.056549 8156162.500000 182
  152.058674 80913.960938 2
  152.059737 75075.257813 2
  152.062570 50477.066406 1
  152.065404 22869.513672 1
  152.089137 32440.896484 1
  153.053436 86775.296875 2
  153.059874 336614.000000 7
  155.142891 86096.421875 2
  158.002552 136012.843750 3
  158.096379 45158.070313 1
  163.132671 151435.468750 3
  170.096285 55486.351563 1
  171.138130 40229.410156 1
  171.149125 1214603.250000 27
  172.152452 64796.156250 1
  172.976690 187252.843750 4
  174.127584 620323.312500 14
  175.130548 27839.257813 1
  179.063653 67233.898438 1
  182.028700 42626.429688 1
  182.984796 470677.843750 10
  187.126060 240437.281250 5
  190.028984 35775.453125 1
  194.117473 913218.687500 20
  195.120566 52612.351563 1
  199.180373 159784.828125 4
  222.112313 73731.968750 2
  224.127985 165639.406250 4
  233.174638 25651.857422 1
  282.714373 38880.480469 1
  283.632440 30801.082031 1
  283.849105 42635.246094 1
  283.943070 41474.500000 1
  284.016287 134123.000000 3
  284.038891 28532.972656 1
  284.049742 22713.042969 1
  284.055167 25770.005859 1
  284.057880 45426.140625 1
  284.060593 33313.328125 1
  284.063306 45349.507813 1
  284.066019 26520.876953 1
  284.068732 26048.646484 1
  284.071445 35541.855469 1
  284.075062 69436.710938 2
  284.077775 115540.851563 3
  284.085011 206201.078125 5
  284.088628 106411.890625 2
  284.091342 268790.718750 6
  284.099482 44853280.000000 999
  284.104909 343558.812500 8
  284.107622 299779.593750 7
  284.112145 102718.648438 2
  284.114859 218861.906250 5
  284.118477 77578.968750 2
  284.122095 106800.398438 2
  284.125714 45166.683594 1
  284.127523 22503.197266 1
  284.131141 32455.904297 1
  284.136569 60357.363281 1
  284.141997 37921.230469 1
  284.145616 23749.498047 1
  284.158282 29933.058594 1
  284.161902 31577.400391 1
  284.182713 141395.546875 3
  284.255117 42041.289063 1
  284.349284 53544.109375 1
  284.567679 38742.898438 1
  284.599416 22660.388672 1
  285.093398 28060.066406 1
  285.101581 5384400.000000 120
  285.107037 44029.082031 1
  285.109765 34283.804688 1
  285.117039 24200.015625 1
  285.493883 39664.183594 1
  286.101679 181954.906250 4
  372.544440 287868.218750 6
  373.044759 27482.214844 1
  384.021710 40507.894531 1
  391.282894 609645.062500 14
  392.286254 82646.382813 2
  407.524101 24602.439453 1
  436.339497 37834.652344 1
  567.177077 25229.554688 1
  567.189834 3016424.500000 67
  568.181101 27066.201172 1
  568.193892 453980.406250 10
  569.195488 43461.839844 1
  674.374164 25792.380859 1
  744.079379 148612.296875 3
  745.084845 30899.785156 1
  850.281477 105104.328125 2
  1133.377063 52691.230469 1
  1134.379510 23147.423828 1
//