Dataset

Lumiracoxib

This MassBank record with Accession MSBNK-Eawag-EQ01069551 contains the MS2 mass spectrum of Lumiracoxib with the InChIkey KHPKQFYUPIUARC-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
SMILES	CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O
InChI Key	KHPKQFYUPIUARC-UHFFFAOYSA-N
Molecular Formula	C15H13ClFNO2
Exact Mass	293.062 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-EQ01069551
Version
Author
Maintainer
Language
MetadataCreated	2025-02-09T09:54:34.363435
MetadataModified	2025-02-09T09:54:34.525452
MetadataPublished	2024-06-14

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CB21006324	ChemicalBook
143397	Brenda
PA164769031	PharmGKB
HMDB0015403	Human Metabolome Database
SCHEMBL4479	SureChEMBL
MCULE-3735047846	Mcule
151166	PubChem
PD001138	ProbesDrugs
V91T9204HU	FDA SRS
LUR	PDBe
14898109	PubChem: Thomson Pharma
lumiracoxib-cox-189	Selleck
73044	ChEBI
220991-20-8	ACToR
8296333	eMolecules
COX-189	clinicaltrials
PREXIGE	clinicaltrials
LUMIRACOXIB	clinicaltrials
HY-13507	MedChemExpress
50207446	BindingDB
1618	DrugCentral
ZINC000000007563	ZINC
2897	Guide to Pharmacology
J1.996.164H	Nikkaji
DTXSID9049035	EPA CompTox Dashboard
12015303	PubChem: Drugs of the Future
DB01283	DrugBank
CHEMBL404108	ChEMBL
The data in this table is sourced from UniChem at EBI.