Dataset

Lumiracoxib; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01069506 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-EQ01069506
Version
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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 pdbe
    2897 gtopdb
    PD001138 probes_and_drugs
    143397 brenda
    HMDB0015403 hmdb
    DTXSID9049035 comptox
    NCT00145301 clinicaltrials
    NCT00154219 clinicaltrials
    NCT00170781 clinicaltrials
    NCT00170872 clinicaltrials
    NCT00170898 clinicaltrials
    NCT00267176 clinicaltrials
    NCT00267215 clinicaltrials
    NCT00333567 clinicaltrials
    NCT00348491 clinicaltrials
    NCT00350155 clinicaltrials
    NCT00366938 clinicaltrials
    NCT00367315 clinicaltrials
    NCT00419796 clinicaltrials
    NCT00475800 clinicaltrials
    NCT00476034 clinicaltrials
    NCT00637949 clinicaltrials
    NCT01481610 clinicaltrials
    Molport-003-824-911 molport
    1618 drugcentral
    50207446 bindingdb
    The data in this table is sourced from UniChem at EBI.