Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU215102 contains the MS2 mass spectrum of Acemetacin with the InChIkey FSQKKOOTNAMONP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)
SMILES Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)OCC(=O)O
InChI Key FSQKKOOTNAMONP-UHFFFAOYSA-N
Molecular Formula C21H18ClNO6
Exact Mass 415.082 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-Athens_Univ-AU215102
Version
Author
Maintainer
Language
MetadataPublished 2016-02-21
Related Molecule
  • 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    533886 eMolecules
    1981 PubChem
    PD001649 ProbesDrugs
    ACEMETACIN clinicaltrials
    RANTUDIL clinicaltrials
    14806697 PubChem: Thomson Pharma
    LSM-5753 LINCS
    53164-05-9 ACToR
    SCHEMBL23843 SureChEMBL
    acemetacin-emflex Selleck
    5V141XK28X FDA SRS
    CB1492822 ChemicalBook
    DB13783 DrugBank
    31162 ChEBI
    J3.194A Nikkaji
    FEPJOB CCDC
    ACEMETACIN rxnorm
    HY-B0482 MedChemExpress
    MCULE-3371205328 Mcule
    DTXSID7022540 EPA CompTox Dashboard
    50336272 BindingDB
    HMDB0247898 Human Metabolome Database
    47 DrugCentral
    ZINC000000601272 ZINC
    PA166049184 PharmGKB
    12013312 PubChem: Drugs of the Future
    CHEMBL189171 ChEMBL
    The data in this table is sourced from UniChem at EBI.