Dataset

Lumiracoxib; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01069502 contains the MS2 mass spectrum of Lumiracoxib with the InChIkey KHPKQFYUPIUARC-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
SMILES CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O
InChI Key KHPKQFYUPIUARC-UHFFFAOYSA-N
Molecular Formula C15H13ClFNO2
Exact Mass 293.062 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-EQ01069502
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Maintainer
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MetadataPublished 2024-06-14
Related Molecule
  • 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01283 drugbank
    CHEBI:73044 chebi
    LUR rcsb_pdb
    CHEMBL404108 chembl
    29377334 surechembl
    29475008 surechembl
    4479 surechembl
    151166 pubchem
    V91T9204HU fdasrs
    LUR - Ideal conformer pdbe
    2897 gtopdb
    PD001138 probes_and_drugs
    143397 brenda
    HMDB0015403 hmdb
    Molport-003-824-911 molport
    1618 drugcentral
    50207446 bindingdb
    The data in this table is sourced from UniChem at EBI.