MassBank Record: KNA00018



 Cytosine; LC-ESI-ITFT; MS2; m/z:112.05; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00018
RECORD_TITLE: Cytosine; LC-ESI-ITFT; MS2; m/z:112.05; POS
DATE: 2016.01.19 (2009.11.17, 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$CHROMATOGRAPHY: RETENTION_TIME 4.720463 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 94.980179 MS$FOCUSED_ION: PRECURSOR_M/Z 112.05
PK$SPLASH: splash10-0006-9000000000-f79bcd2133156449152c PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 68.957748 340.572906 94 93.892944 1316.674805 363 94.980179 3627.440918 999 //