MassBank Record: KNA00471



 Hypoxanthine; LC-ESI-ITFT; MS; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00471
RECORD_TITLE: Hypoxanthine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.18, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Hypoxanthine CH$NAME: Purine-6-ol CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H4N4O CH$EXACT_MASS: 136.03851 CH$SMILES: C1=NC2=C(N1)C(=O)N=CN2 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 68-94-0 CH$LINK: CHEBI 17368 CH$LINK: KEGG C00262 CH$LINK: KNAPSACK C00001502 CH$LINK: NIKKAJI J1.934H CH$LINK: PUBCHEM 3560 CH$LINK: INCHIKEY FDGQSTZJBFJUBT-UHFFFAOYSA-N
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 5.474772 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 137.045670
PK$SPLASH: splash10-000i-0910000000-37e4850249e9ec34633b PK$NUM_PEAK: 126 PK$PEAK: m/z int. rel.int. 100.111848 108858.562500 2 102.033748 32540.931641 1 102.091202 162345.437500 3 110.034570 164153.718750 3 116.070432 273102.000000 5 119.035071 279237.093750 5 133.072246 110633.890625 2 136.062116 1428021.875000 24 136.063614 31712.685547 1 136.581316 51460.511719 1 136.889061 62283.140625 1 136.961996 94300.273438 2 136.993489 70217.421875 1 137.017721 326197.531250 6 137.021356 44604.160156 1 137.022871 38240.519531 1 137.025901 33871.382813 1 137.029839 47213.804688 1 137.030748 71517.945313 1 137.033172 64075.308594 1 137.034990 124937.546875 2 137.036505 106053.632813 2 137.037414 169747.703125 3 137.039232 113188.945313 2 137.040444 225607.265625 4 137.041656 222258.125000 4 137.042869 876718.500000 15 137.043778 805503.562500 14 137.045596 58642496.000000 999 137.047111 1544791.500000 26 137.048323 884118.062500 15 137.050445 188631.046875 3 137.051051 235399.250000 4 137.052566 85276.539063 1 137.053475 152447.625000 3 137.054384 150318.484375 3 137.055900 105018.492188 2 137.056809 72720.976563 1 137.058021 69550.210938 1 137.059233 37873.074219 1 137.060143 53877.828125 1 137.061052 65412.902344 1 137.065901 32752.923828 1 137.068933 29425.093750 1 137.069842 42346.671875 1 137.073479 333475.968750 6 137.097733 69181.976563 1 137.125936 31268.216797 1 137.129575 95468.273438 2 137.202703 72439.148438 1 137.213328 30714.830078 1 137.512247 46456.417969 1 138.042841 427615.000000 7 138.045905 30923.626953 1 138.048662 2552576.000000 43 138.050194 60784.671875 1 138.051113 38328.675781 1 139.049463 67462.156250 1 141.958171 47875.179688 1 149.001946 44467.261719 1 149.022904 75549.171875 1 155.142891 52113.640625 1 158.002552 363815.781250 6 158.096379 38149.269531 1 159.027515 64254.292969 1 163.132671 133630.734375 2 170.095866 34802.929688 1 171.149125 1251924.875000 21 172.152025 63832.292969 1 172.976690 79398.421875 1 174.127584 579429.812500 10 179.063200 74219.953125 1 182.028700 38236.500000 1 182.103407 217591.359375 4 182.984796 148209.312500 3 186.999930 58877.816406 1 187.126060 269101.281250 5 190.028489 117637.648438 2 194.117473 1021068.187500 17 195.120051 37906.808594 1 199.179842 133742.218750 2 222.112313 103419.750000 2 224.127985 154725.312500 3 252.108787 31043.556641 1 272.099372 66071.281250 1 273.006222 31565.568359 1 273.076954 76471.140625 1 273.079511 83141.242188 1 273.084626 7703696.000000 131 273.088888 129461.390625 2 273.091445 81263.304688 1 274.080382 68904.195313 1 274.087239 573949.625000 10 299.512294 49418.988281 1 323.037342 53846.265625 1 336.983052 44531.605469 1 349.474060 31357.310547 1 391.284356 765861.750000 13 392.286254 118464.007813 2 436.341219 35964.609375 1 482.002131 54499.449219 1 497.998190 35292.800781 1 515.964238 49722.324219 1 531.976473 61403.738281 1 533.975213 65174.324219 1 547.989064 79390.867188 1 561.947469 47448.714844 1 561.955017 50624.382813 1 561.970115 5544552.500000 94 561.992763 51502.503906 1 562.972954 462952.125000 8 563.973420 92706.687500 2 577.965290 73294.898438 1 583.982659 77407.218750 1 599.997156 31161.353516 1 649.945183 35767.429688 1 652.003187 877258.937500 15 652.503474 35923.320313 1 653.007489 76085.648438 1 684.029764 90406.812500 2 698.010606 47332.312500 1 720.023837 85689.257813 1 720.524061 45368.812500 1 788.042629 351665.375000 6 789.046431 63191.906250 1 924.083297 88013.882813 1 //