MassBank Record: FIO00459



 Allopurinol; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00459
RECORD_TITLE: Allopurinol; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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 110.035100 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-2900000000-b5dd85c55b738b2211bd PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 68.013600 192.000000 96 82.040600 182.000000 91 92.024600 100.000000 50 93.009000 122.000000 61 94.039800 226.000000 113 110.035100 2004.000000 999 111.038400 190.000000 95 119.035300 110.000000 55 120.019900 664.000000 331 121.010800 112.000000 56 137.047100 148.000000 74 //