Dataset

Allopurinol; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00457 contains the MS2 mass spectrum of Allopurinol with the InChIkey OFCNXPDARWKPPY-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
SMILES C1=NNC2=C1C(=O)NC=N2
InChI Key OFCNXPDARWKPPY-UHFFFAOYSA-N
Molecular Formula C5H4N4O
Exact Mass 136.039 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00457
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00437 drugbank
    A1BD4 rcsb_pdb
    CHEMBL1467 chembl
    167561 surechembl
    25803 surechembl
    29693720 surechembl
    3739112 surechembl
    4627 surechembl
    4628 surechembl
    5550199 surechembl
    6034419 surechembl
    135401907 pubchem
    63CZ7GJN5I fdasrs
    6795 gtopdb
    PD002486 probes_and_drugs
    ALOPUR CCDC
    153379 brenda
    154362 brenda
    194408 brenda
    4335 brenda
    801 brenda
    A1BD4 - Ideal conformer pdbe
    CHEBI:40279 chebi
    HMDB0014581 hmdb
    Molport-000-141-383 molport
    Molport-000-870-337 molport
    Molport-003-844-438 molport
    Molport-004-758-166 molport
    Molport-004-758-643 molport
    181133 bindingdb
    35440 bindingdb
    50016784 bindingdb
    50140241 bindingdb
    The data in this table is sourced from UniChem at EBI.