Dataset

Etaconazole

This MassBank record with Accession MSBNK-Eawag-EQ01124104 contains the MS2 mass spectrum of Etaconazole with the InChIkey DWRKFAJEBUWTQM-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
SMILES CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
InChI Key DWRKFAJEBUWTQM-UHFFFAOYSA-N
Molecular Formula C14H15Cl2N3O2
Exact Mass 327.054 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-Eawag-EQ01124104
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:28:25.771314
MetadataModified 2025-02-09T09:54:38.917997
MetadataPublished 2023-04-27
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C11293 KEGG Ligand
CHEMBL270271 ChEMBL
3MT15AE9VG FDA SRS
DTXSID2041913 EPA CompTox Dashboard
21166 BindingDB
4874 ChEBI
J18.154D Nikkaji
14753041 PubChem: Thomson Pharma
91673 PubChem
60207-93-4 ACToR
SCHEMBL21043 SureChEMBL
PD068549 ProbesDrugs
509796 eMolecules
The data in this table is sourced from UniChem at EBI.