MassBank Record: KNA00431



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

ACCESSION: KNA00431
RECORD_TITLE: Cytosine; 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$NAME: Cytosine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H5N3O CH$EXACT_MASS: 111.04326 CH$SMILES: NC(C=1)=NC(=O)NC1 CH$IUPAC: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) CH$LINK: CAS 71-30-7 CH$LINK: CHEBI 16040 CH$LINK: KEGG C00380 CH$LINK: KNAPSACK C00001498 CH$LINK: NIKKAJI J9.343B CH$LINK: PUBCHEM 3670 CH$LINK: INCHIKEY OPTASPLRGRRNAP-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.586602 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 112.050308
PK$SPLASH: splash10-03di-0910000000-7cd7c6a6f6e7c02ed6f1 PK$NUM_PEAK: 96 PK$PEAK: m/z int. rel.int. 100.111848 155940.562500 3 102.012921 27875.156250 1 102.033553 262269.781250 5 111.707055 44334.429688 1 111.936659 56643.359375 1 111.988350 77224.898438 2 112.012305 61456.328125 1 112.029549 157462.046875 3 112.030445 32776.539063 1 112.032237 35411.757813 1 112.037165 30250.746094 1 112.038061 31997.337891 1 112.038957 53611.929688 1 112.039629 49640.796875 1 112.040301 58001.328125 1 112.041197 58192.875000 1 112.042541 81498.164063 2 112.043661 72066.890625 1 112.044781 150929.875000 3 112.046797 398127.531250 8 112.047693 115087.328125 2 112.048589 825243.625000 16 112.050382 50084928.000000 999 112.052174 748407.750000 15 112.053966 324181.625000 6 112.055535 153822.234375 3 112.056431 68263.062500 1 112.057327 87021.703125 2 112.057999 60557.406250 1 112.058672 58273.007813 1 112.059120 56415.390625 1 112.060016 50943.492188 1 112.060464 50015.195313 1 112.061360 75074.734375 1 112.062257 33976.273438 1 112.063153 33658.718750 1 112.064945 26348.761719 1 112.067186 27941.179688 1 112.068083 27722.421875 1 112.069427 29309.187500 1 112.070996 159910.265625 3 112.088253 64517.890625 1 112.112241 84628.375000 2 112.164054 59768.125000 1 112.174152 27327.623047 1 112.395294 46363.960938 1 113.046992 127380.117188 3 113.051533 28927.150391 1 113.053350 1664466.250000 33 114.053968 27430.019531 1 130.007488 139673.578125 3 134.031931 35512.070313 1 134.986629 112100.250000 2 137.132305 33196.664063 1 139.981695 56352.859375 1 141.958171 119251.210938 2 143.039341 41501.789063 1 149.022904 65007.984375 1 152.997300 26926.023438 1 155.142526 30889.013672 1 157.999551 32546.396484 1 158.002552 2526845.500000 50 158.005554 28404.748047 1 158.095628 35651.828125 1 158.960868 70607.757813 1 159.005926 33183.046875 1 163.132278 68388.125000 1 170.095866 34590.007813 1 171.149125 970682.187500 19 172.152025 25502.718750 1 174.127584 417454.812500 8 176.012896 82004.195313 2 179.063200 70250.062500 1 182.984796 167486.671875 3 186.955501 53430.656250 1 187.126060 162702.703125 3 190.978577 26787.224609 1 190.992536 38032.273438 1 199.028604 140286.734375 3 199.179842 84246.617188 2 223.063867 46994.382813 1 223.083375 49335.968750 1 223.088410 70163.195313 1 223.093445 8589337.000000 171 223.098481 92118.078125 2 223.102257 34313.445313 1 223.104146 39649.289063 1 224.089963 81626.539063 2 224.096299 505528.718750 10 245.075039 72461.406250 1 262.996783 68203.312500 1 282.191636 219037.406250 4 391.282894 525718.250000 10 392.286254 91604.585938 2 502.325187 191203.359375 4 503.328287 51123.320313 1 //