Dataset

Aceclofenac; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU116102 contains the MS2 mass spectrum of Aceclofenac with the InChIkey MNIPYSSQXLZQLJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)
SMILES c1ccc(c(c1)CC(=O)OCC(=O)O)Nc2c(cccc2Cl)Cl
InChI Key MNIPYSSQXLZQLJ-UHFFFAOYSA-N
Molecular Formula C16H13Cl2NO4
Exact Mass 353.022 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-Athens_Univ-AU116102
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Maintainer
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MetadataPublished 2015-09-23
Related Molecule
  • 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    31159 ChEBI
    MCULE-2034452601 Mcule
    CB0402570 ChemicalBook
    ZINC000003805798 ZINC
    aceclofenac DailyMed
    PA166049185 PharmGKB
    71771 PubChem
    PD001298 ProbesDrugs
    14803062 PubChem: Thomson Pharma
    LSM-5762 LINCS
    SCHEMBL25734 SureChEMBL
    89796-99-6 ACToR
    RPK779R03H FDA SRS
    901322 eMolecules
    J22.763C Nikkaji
    43 DrugCentral
    50109016 BindingDB
    DB06736 DrugBank
    DTXSID7045522 EPA CompTox Dashboard
    HY-B0634 MedChemExpress
    ACECLOFENAC clinicaltrials
    ACECLOFENAC rxnorm
    ACECLOFENAC DailyMed
    BOXMUZ CCDC
    HMDB0247893 Human Metabolome Database
    CHEMBL93645 ChEMBL
    The data in this table is sourced from UniChem at EBI.