MassBank Record: KNA00433



 Cytosine; LC-ESI-ITFT; MS2; m/z:158.00; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00433
RECORD_TITLE: Cytosine; LC-ESI-ITFT; MS2; m/z:158.00; 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 MS2 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$CHROMATOGRAPHY: RETENTION_TIME 4.600968 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 116.910797 MS$FOCUSED_ION: PRECURSOR_M/Z 158.00
PK$SPLASH: splash10-014i-0900000000-a210a634771936e0ffd6 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 57.930004 7.297766 1 75.107224 3.187486 1 78.952354 8.988153 1 84.101563 4.387823 1 88.912918 3.525087 1 102.011841 6.684591 1 106.969238 2169.649902 342 108.943710 8.527493 1 112.092209 38.541084 6 113.042419 7.795714 1 114.065048 30.887506 5 114.978348 9.472731 1 116.910797 6330.740234 999 124.928741 17.492384 3 127.246567 3.728428 1 128.959152 5.763105 1 130.041550 33.390774 5 136.941483 7.877601 1 138.712341 7.908319 1 139.961258 34.873325 6 141.115494 39.833683 6 143.322403 6.121519 1 158.068085 15.068537 2 159.037704 3.726353 1 175.789963 7.276364 1 254.366699 3.945911 1 326.291962 3.288875 1 //