MassBank Record: FIO00458



 Allopurinol; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00458
RECORD_TITLE: Allopurinol; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (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_40eV_rep000003.txt

CH$NAME: Allopurinol CH$COMPOUND_CLASS: Unknown; Drug CH$FORMULA: C5H4N4O CH$EXACT_MASS: 136.03851 CH$SMILES: C1=C2C(=NC=NC2=O)NN1 CH$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 CH$LINK: INCHIKEY JFZSDNLQDTYVEE-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 110.035300 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-1900000000-a6e8fc00557edfa77c2d PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 81.045500 105.000000 10 82.040500 266.000000 25 83.024700 143.000000 14 93.008700 173.000000 17 94.040400 1299.000000 124 109.040300 116.000000 11 110.035300 10430.000000 999 111.038100 628.000000 60 119.035700 345.000000 33 120.019600 2242.000000 215 121.022300 121.000000 12 128.046200 256.000000 25 137.046200 827.000000 79 138.030300 154.000000 15 //