Dataset

Diflunisal; LC-ESI-Q; MS; NEG; 60 V

This MassBank record with Accession MSBNK-Waters-WA001479 contains the MS mass spectrum of Diflunisal with the InChIkey HUPFGZXOMWLGNK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
SMILES Fc(c2)cc(F)c(c2)c(c1)cc(C(O)=O)c(O)c1
InChI Key HUPFGZXOMWLGNK-UHFFFAOYSA-N
Molecular Formula C13H8F2O3
Exact Mass 250.044 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-Waters-WA001479
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00861 drugbank
    CHEBI:39669 chebi
    1FL rcsb_pdb
    CHEMBL898 chembl
    29367380 surechembl
    30509654 surechembl
    4337 surechembl
    3059 pubchem
    7C546U4DEN fdasrs
    1FL pdbe
    7162 gtopdb
    PD002374 probes_and_drugs
    FAFWIS CCDC
    186651 brenda
    5759 brenda
    HMDB0014999 hmdb
    DTXSID5022932 comptox
    NCT00294671 clinicaltrials
    NCT00506298 clinicaltrials
    NCT01676363 clinicaltrials
    NCT04113668 clinicaltrials
    Molport-001-727-460 molport
    880 drugcentral
    50240510 bindingdb
    The data in this table is sourced from UniChem at EBI.