MassBank Record: KNA00472



 Hypoxanthine; LC-ESI-ITFT; MS2; m/z:137.05; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00472
RECORD_TITLE: Hypoxanthine; LC-ESI-ITFT; MS2; m/z:137.05; 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$MASS_SPECTROMETRY: MS_TYPE MS2 AC$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 5.482482 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 119.083939 MS$FOCUSED_ION: PRECURSOR_M/Z 137.05
PK$SPLASH: splash10-014i-2900000000-a8361951a2f702a217c7 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 80.998825 243.322632 74 89.125137 58.941078 18 94.002472 903.655640 274 95.159286 88.836021 27 109.951019 1449.761230 440 119.083939 3294.157227 999 120.050568 83.121849 25 //