MassBank Record: KNA00444



 Adenine; LC-ESI-ITFT; MS2; m/z:136.06; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00444
RECORD_TITLE: Adenine; LC-ESI-ITFT; MS2; m/z:136.06; 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$NAME: Adenine CH$NAME: 6-Aminopurine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H5N5 CH$EXACT_MASS: 135.05450 CH$SMILES: C1=NC2=C(N1)C(=NC=N2)N CH$IUPAC: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) CH$LINK: CAS 73-24-5 CH$LINK: CHEBI 16708 CH$LINK: KEGG C00147 CH$LINK: KNAPSACK C00001490 CH$LINK: NIKKAJI J5.257D CH$LINK: PUBCHEM 3447 CH$LINK: INCHIKEY GFFGJBXGBJISGV-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 5.512315 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 119.110977 MS$FOCUSED_ION: PRECURSOR_M/Z 136.06
PK$SPLASH: splash10-014i-0900000000-3db475b164c0f884b93d PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 104.053009 196.733078 355 119.110977 553.300720 999 //