Dataset

Tebuconazole; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ00032703 contains the MS2 mass spectrum of Tebuconazole with the InChIkey PXMNMQRDXWABCY-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
SMILES CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1
InChI Key PXMNMQRDXWABCY-UHFFFAOYSA-N
Molecular Formula C16H22ClN3O
Exact Mass 307.145 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-EQ00032703
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MetadataPublished 2024-06-14
Related Molecule
  • 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID9032113 EPA CompTox Dashboard
    401ATW8TRW FDA SRS
    HY-B0852 MedChemExpress
    50486193 BindingDB
    HMDB0258762 Human Metabolome Database
    83779 ChEBI
    J1.629.792E Nikkaji
    CHEMBL487186 ChEMBL
    C18489 KEGG Ligand
    CB1350463 ChemicalBook
    CB82131223 ChemicalBook
    9974 Brenda
    MCULE-5404194440 Mcule
    86102 PubChem
    PD077301 ProbesDrugs
    14849880 PubChem: Thomson Pharma
    107534-96-3 ACToR
    SCHEMBL21789 SureChEMBL
    80443-41-0 ACToR
    664876 eMolecules
    The data in this table is sourced from UniChem at EBI.