Dataset

Difenoconazole; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EA293405 contains the MS2 mass spectrum of Difenoconazole with the InChIkey BQYJATMQXGBDHF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
SMILES Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
InChI Key BQYJATMQXGBDHF-UHFFFAOYSA-N
Molecular Formula C19H17Cl2N3O3
Exact Mass 405.065 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EA293405
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MetadataPublished 2014-01-14
Related Molecule
  • 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-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
    CHEBI:81760 chebi
    CHEMBL466426 chembl
    22125 surechembl
    29391271 surechembl
    86173 pubchem
    PD061748 probes_and_drugs
    68708 brenda
    HMDB0251255 hmdb
    Molport-003-931-001 molport
    The data in this table is sourced from UniChem at EBI.