Dataset

Nimesulide

This MassBank record with Accession MSBNK-Eawag-EQ01163851 contains the MS2 mass spectrum of Nimesulide with the InChIkey HYWYRSMBCFDLJT-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
SMILES	CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2
InChI Key	HYWYRSMBCFDLJT-UHFFFAOYSA-N
Molecular Formula	C13H12N2O5S
Exact Mass	308.047 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-Eawag-EQ01163851
Version
Author
Maintainer
Language
MetadataCreated	2025-02-09T09:54:40.669153
MetadataModified	2025-02-09T09:54:40.860009
MetadataPublished	2024-01-16

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
50056999	BindingDB
NIMESULIDE	rxnorm
NIMESULIDE	clinicaltrials
R 805	clinicaltrials
R-805	clinicaltrials
HY-B0363	MedChemExpress
WINWUL	CCDC
MCULE-4217888990	Mcule
DTXSID3037250	EPA CompTox Dashboard
1935	DrugCentral
7401	Guide to Pharmacology
HMDB0255611	Human Metabolome Database
CHEMBL56367	ChEMBL
DB04743	DrugBank
NIM	PDBe
12012650	PubChem: Drugs of the Future
ZINC000004617749	ZINC
CB0138084	ChemicalBook
4345	Brenda
4495	PubChem
44445	ChEBI
14752054	PubChem: Thomson Pharma
PD001035	ProbesDrugs
nimesulide	Atlas
V4TKW1454M	FDA SRS
nimesulide	Selleck
51803-78-2	ACToR
SCHEMBL24882	SureChEMBL
PA137179528	PharmGKB
LSM-3718	LINCS
592439	eMolecules
The data in this table is sourced from UniChem at EBI.