ACCESSION: MSBNK-LCSB-LU086454
RECORD_TITLE: Oxypurinol; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 864
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 883
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 881
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Oxypurinol
CH$NAME: 1,2-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₄N₄O₂
CH$EXACT_MASS: 152.0334
CH$SMILES: O=C1NC2=NNC=C2C(=O)N1
CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
CH$LINK: CAS 2465-59-0
CH$LINK: CHEBI 28315
CH$LINK: CHEMSPIDER 4483
CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N
CH$LINK: KEGG C07599
CH$LINK: PUBCHEM CID:135398752

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.142 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 151.0261
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0261
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4798266.540039
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 2.99.2

PK$SPLASH: splash10-0udi-0900000000-94729281870be59f356c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0192 C3H2N- 1 52.0193 -0.98
  65.0145 C3HN2- 1 65.0145 0.27
  65.9986 C3NO- 1 65.9985 0.69
  90.0099 C4N3- 1 90.0098 0.98
  95.025 C4H3N2O- 1 95.0251 -0.67
  108.0204 C4H2N3O- 1 108.0203 0.31
  123.0197 C5H3N2O2- 1 123.02 -2.65
  133.0154 C5HN4O- 1 133.0156 -1.67
  151.0261 C5H3N4O2- 1 151.0261 -0.05
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  52.0192 5200 14
  65.0145 5952 16
  65.9986 17307.1 46
  90.0099 1783.4 4
  95.025 6581.8 17
  108.0204 96740.3 260
  123.0197 1706.1 4
  133.0154 2860.7 7
  151.0261 370424.6 999
//