Dataset

Febuxostat; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01100204 contains the MS2 mass spectrum of Febuxostat with the InChIkey BQSJTQLCZDPROO-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
SMILES CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O
InChI Key BQSJTQLCZDPROO-UHFFFAOYSA-N
Molecular Formula C16H16N2O3S
Exact Mass 316.088 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01100204
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MetadataPublished 2024-06-14
Related Molecule
  • 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB04854 drugbank
    CHEBI:31596 chebi
    TEI rcsb_pdb
    CHEMBL1164729 chembl
    249339 surechembl
    29398803 surechembl
    134018 pubchem
    101V0R1N2E fdasrs
    TEI - Ideal conformer pdbe
    6817 gtopdb
    PD009360 probes_and_drugs
    HIQQAB CCDC
    177125 brenda
    92458 brenda
    HMDB0252185 hmdb
    Molport-005-940-740 molport
    1137 drugcentral
    50320491 bindingdb
    The data in this table is sourced from UniChem at EBI.