Dataset

Febuxostat; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01100208 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-EQ01100208
Version
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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
    134018 PubChem
    PD009360 ProbesDrugs
    14899120 PubChem: Thomson Pharma
    144060-53-7 ACToR
    Febuxostat(Uloric) Selleck
    LSM-3064 LINCS
    6719182 eMolecules
    SCHEMBL249339 SureChEMBL
    MCULE-6974079178 Mcule
    CB4841564 ChemicalBook
    92458 Brenda
    febuxostat DailyMed
    CHEMBL1164729 ChEMBL
    TEI PDBe
    12014717 PubChem: Drugs of the Future
    6817 Guide to Pharmacology
    ZINC000000005423 ZINC
    1137 DrugCentral
    31596 ChEBI
    DTXSID8048650 EPA CompTox Dashboard
    50320491 BindingDB
    DB04854 DrugBank
    HMDB0252185 Human Metabolome Database
    FEBUXOSTAT DailyMed
    HIQQAB CCDC
    FEBUXOSTAT rxnorm
    ULORIC rxnorm
    TMX-67 clinicaltrials
    ULORIC clinicaltrials
    FEBUXOSTAT clinicaltrials
    ADENURIC clinicaltrials
    HY-14268 MedChemExpress
    J551.973J Nikkaji
    101V0R1N2E FDA SRS
    CB22508843 ChemicalBook
    The data in this table is sourced from UniChem at EBI.