MassBank Record: FIO00457



 Allopurinol; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00457
RECORD_TITLE: Allopurinol; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB202_Allopurinol_pos_30eV_rep000003.txt

CH$NAME: Allopurinol CH$COMPOUND_CLASS: Unknown; Drug CH$FORMULA: C5H4N4O CH$EXACT_MASS: 136.03851 CH$SMILES: Oc(n2)c(n1)c(nc2)cn1 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10) CH$LINK: CAS 315-30-0 CH$LINK: KEGG D00224 CH$LINK: NIKKAJI J2.034F CH$LINK: PUBCHEM 7847291
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 110.035200 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0900000000-997efb6898b3e289f9e7 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 81.045300 588.000000 15 82.040600 424.000000 11 94.040200 5266.000000 134 109.040200 1031.000000 26 110.035200 39123.000000 999 111.038000 1781.000000 45 119.035500 1225.000000 31 120.019600 6827.000000 174 121.022200 403.000000 10 128.045900 959.000000 24 137.046100 10096.000000 258 138.048800 659.000000 17 //