Dataset

Etaconazole; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01124109 contains the MS2 mass spectrum of Etaconazole with the InChIkey DWRKFAJEBUWTQM-UHFFFAOYSA-N.

Chemical Information

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-EQ01124109
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MetadataPublished 2023-04-27
Related Molecule
  • 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
    • 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.