Dataset

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

This MassBank record with Accession MSBNK-Eawag-EQ01069552 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-EQ01069552
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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
    CB21006324 ChemicalBook
    143397 Brenda
    PA164769031 PharmGKB
    HMDB0015403 Human Metabolome Database
    SCHEMBL4479 SureChEMBL
    MCULE-3735047846 Mcule
    151166 PubChem
    PD001138 ProbesDrugs
    V91T9204HU FDA SRS
    LUR PDBe
    14898109 PubChem: Thomson Pharma
    lumiracoxib-cox-189 Selleck
    73044 ChEBI
    220991-20-8 ACToR
    8296333 eMolecules
    COX-189 clinicaltrials
    PREXIGE clinicaltrials
    LUMIRACOXIB clinicaltrials
    HY-13507 MedChemExpress
    50207446 BindingDB
    1618 DrugCentral
    ZINC000000007563 ZINC
    2897 Guide to Pharmacology
    J1.996.164H Nikkaji
    DTXSID9049035 EPA CompTox Dashboard
    12015303 PubChem: Drugs of the Future
    DB01283 DrugBank
    CHEMBL404108 ChEMBL
    The data in this table is sourced from UniChem at EBI.