Dataset

Difenoconazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU258602 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 CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1
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-Athens_Univ-AU258602
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MetadataPublished 2019-05-29
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
    CHEMBL466426 ChEMBL
    C18459 KEGG Ligand
    HY-B0850 MedChemExpress
    DTXSID4032372 EPA CompTox Dashboard
    HMDB0251255 Human Metabolome Database
    81760 ChEBI
    J578.459J Nikkaji
    PD061748 ProbesDrugs
    50089617 PubChem: Thomson Pharma
    119446-68-3 ACToR
    SCHEMBL22125 SureChEMBL
    501286 eMolecules
    CB4740447 ChemicalBook
    68708 Brenda
    86173 PubChem
    The data in this table is sourced from UniChem at EBI.