Dataset

Triadimefon; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01131705 contains the MS2 mass spectrum of Triadimefon with the InChIkey WURBVZBTWMNKQT-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
SMILES CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl
InChI Key WURBVZBTWMNKQT-UHFFFAOYSA-N
Molecular Formula C14H16ClN3O2
Exact Mass 293.093 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-EQ01131705
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MetadataPublished 2023-04-27
Related Molecule
  • 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C11156 KEGG Ligand
    CHEMBL520897 ChEMBL
    HMDB0259142 Human Metabolome Database
    84002 ChEBI
    J1.896A Nikkaji
    50295561 BindingDB
    HY-123037 MedChemExpress
    1HW039CJF0 FDA SRS
    DTXSID3023897 EPA CompTox Dashboard
    CB7426290 ChemicalBook
    11562 Brenda
    14052 Brenda
    MCULE-3287013666 Mcule
    39385 PubChem
    93779-51-2 ACToR
    LSM-4424 LINCS
    60073062 NMRShiftDB
    PD000952 ProbesDrugs
    SCHEMBL21204 SureChEMBL
    14922624 PubChem: Thomson Pharma
    43121-43-3 ACToR
    508563 eMolecules
    The data in this table is sourced from UniChem at EBI.