MassBank Record: EQ333606



 Allopurinol; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ333606
RECORD_TITLE: Allopurinol; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto JDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3336

CH$NAME: Allopurinol CH$NAME: 1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C5H4N4O CH$EXACT_MASS: 136.03851 CH$SMILES: C1=NNC2=C1C(=NC=N2)O CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: PUBCHEM CID:2094 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2010
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 137.0458 MS$FOCUSED_ION: PRECURSOR_M/Z 137.0458 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03dr-2900000000-85aef327ef1281780d05 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 54.0339 C3H4N+ 1 54.0338 1.38 55.018 C3H3O+ 1 55.0178 2.16 55.0293 C2H3N2+ 1 55.0291 4.1 64.0182 C4H2N+ 1 64.0182 0.23 65.0134 C3HN2+ 1 65.0134 -0.38 66.0339 C4H4N+ 1 66.0338 0.98 67.0291 C3H3N2+ 1 67.0291 -0.22 68.0131 C3H2NO+ 1 68.0131 -0.15 69.021 C3H3NO+ 1 69.0209 0.65 70.0399 C2H4N3+ 1 70.04 -0.48 81.0447 C4H5N2+ 1 81.0447 -0.3 82.0287 C4H4NO+ 1 82.0287 -0.49 82.04 C3H4N3+ 1 82.04 -0.04 83.0241 C3H3N2O+ 1 83.024 0.85 93.0084 C4HN2O+ 1 93.0083 0.23 94.0399 C4H4N3+ 1 94.04 -0.36 109.0397 C5H5N2O+ 1 109.0396 0.47 109.0509 C4H5N4+ 1 109.0509 -0.02 110.0349 C4H4N3O+ 1 110.0349 -0.26 119.0352 C5H3N4+ 1 119.0352 0.06 120.0192 C5H2N3O+ 1 120.0192 -0.32 137.0458 C5H5N4O+ 1 137.0458 -0.2 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 54.0339 4263656 177 55.018 41375.6 1 55.0293 34840.5 1 64.0182 745696 31 65.0134 117623.8 4 66.0339 102762 4 67.0291 618435.1 25 68.0131 285898 11 69.021 47815.3 1 70.0399 104925.4 4 81.0447 1225800.8 51 82.0287 417136.7 17 82.04 269357.1 11 83.0241 51345.1 2 93.0084 129330.6 5 94.0399 5585646 232 109.0397 895854.4 37 109.0509 226499.3 9 110.0349 23974406 999 119.0352 749552.3 31 120.0192 4654686.5 193 137.0458 12054075 502 //