Dataset

Celecoxib; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-

This MassBank record with Accession MSBNK-LCSB-LU045456 contains the MS2 mass spectrum of Celecoxib with the InChIkey RZEKVGVHFLEQIL-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
SMILES CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
InChI Key RZEKVGVHFLEQIL-UHFFFAOYSA-N
Molecular Formula C17H14F3N3O2S
Exact Mass 381.076 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-LCSB-LU045456
Version
Author
Maintainer
Language
MetadataPublished 2020-08-19
Related Molecule
  • 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C07589 KEGG Ligand
    DB00482 DrugBank
    CHEMBL118 ChEMBL
    SAM002589995 NIH Clinical Collection
    CEL PDBe
    HY-14398 MedChemExpress
    DTXSID0022777 EPA CompTox Dashboard
    568 DrugCentral
    2892 Guide to Pharmacology
    J833.239H Nikkaji
    ONSENAL clinicaltrials
    CELECOXIB clinicaltrials
    SC-58635 clinicaltrials
    CELEBREX clinicaltrials
    DFN15 clinicaltrials
    DFN-15 clinicaltrials
    CELEBREX rxnorm
    ELYXYB rxnorm
    CELECOXIB rxnorm
    CELECOXIB DailyMed
    CB14842247 ChemicalBook
    CB54842250 ChemicalBook
    CB74842249 ChemicalBook
    CB44842248 ChemicalBook
    CB93313564 ChemicalBook
    11639 BindingDB
    DIBBUL CCDC
    HMDB0005014 Human Metabolome Database
    CB91267649 ChemicalBook
    ZINC000002570895 ZINC
    12015009 PubChem: Drugs of the Future
    2662 PubChem
    JCX84Q7J1L FDA SRS
    14755918 PubChem: Thomson Pharma
    41423 ChEBI
    Celecoxib Selleck
    PA448871 PharmGKB
    169590-42-5 ACToR
    184007-95-2 ACToR
    LSM-2032 LINCS
    celecoxib Atlas
    PD000893 ProbesDrugs
    901601 eMolecules
    SCHEMBL3708 SureChEMBL
    MCULE-4750749400 Mcule
    154370 Brenda
    1809 Brenda
    153386 Brenda
    69450 Brenda
    83080 Brenda
    CB7444681 ChemicalBook
    celecoxib DailyMed
    The data in this table is sourced from UniChem at EBI.