Dataset

Aceclofenac

This MassBank record with Accession MSBNK-Athens_Univ-AU116101 contains the MS2 mass spectrum of Aceclofenac with the InChIkey MNIPYSSQXLZQLJ-UHFFFAOYSA-N.

Chemical Info

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

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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-AU116101
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:55:44.347805
MetadataModified	2025-02-08T19:01:22.069255
MetadataPublished	2015-09-23
Related Molecule

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.