Dataset

Triticonazole; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

This MassBank record with Accession MSBNK-Waters-WA000105 contains the MS2 mass spectrum of Triticonazole with the InChIkey PPDBOQMNKNNODG-NTEUORMPSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+
SMILES Clc(c3)ccc(c3)C=C(C1)C(O)(Cn(c2)ncn2)C(C)(C)C1
InChI Key PPDBOQMNKNNODG-NTEUORMPSA-N
Molecular Formula C17H20ClN3O
Exact Mass 317.129 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000105
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MetadataPublished 2016-01-19
Related Molecule
  • (5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-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
    CHEBI:84005 chebi
    CHEMBL3188632 chembl
    24515 surechembl
    6537961 pubchem
    C2O101E6G4 fdasrs
    DTXSID601029647 comptox
    Molport-046-682-741 molport
    The data in this table is sourced from UniChem at EBI.