MassBank Record: PR100624



 Xanthine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100624
RECORD_TITLE: Xanthine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Xanthine CH$NAME: XAN CH$NAME: 2,6-Dihydroxypurine CH$NAME: 2,6-Dioxo-1,2,3,6-tetrahydropurine CH$NAME: 2,6-Dioxopurine CH$NAME: Xanthic oxide CH$COMPOUND_CLASS: Purines CH$FORMULA: C5H4N4O2 CH$EXACT_MASS: 152.03343 CH$SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 69-89-6 CH$LINK: CHEMSPIDER 1151 CH$LINK: KAPPAVIEW KPC01093 CH$LINK: KEGG C00385 CH$LINK: KNAPSACK C00019660 CH$LINK: PUBCHEM CID:1188 CH$LINK: INCHIKEY LRFVTYWOQMYALW-UHFFFAOYSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 151.02562 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0zfr-0900000000-efb049914c9bce596267 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 108.0203 83.86 582 151.0256 143.9 999 //