Dataset

Ipconazole; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01137406 contains the MS2 mass spectrum of Ipconazole with the InChIkey QTYCMDBMOLSEAM-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3
SMILES CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl
InChI Key QTYCMDBMOLSEAM-UHFFFAOYSA-N
Molecular Formula C18H24ClN3O
Exact Mass 333.161 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-EQ01137406
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MetadataPublished 2023-04-27
Related Molecule
  • 2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C18471 KEGG Ligand
    CHEMBL3185422 ChEMBL
    81770 ChEBI
    J576.490D Nikkaji
    DTXSID7034674 EPA CompTox Dashboard
    CB4314334 ChemicalBook
    24261663 PubChem: Thomson Pharma
    SCHEMBL21696 SureChEMBL
    86211 PubChem
    125225-28-7 ACToR
    The data in this table is sourced from UniChem at EBI.