Dataset

Simeconazole; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

This MassBank record with Accession MSBNK-Waters-WA000073 contains the MS2 mass spectrum of Simeconazole with the InChIkey YABFPHSQTSFWQB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3
SMILES Fc(c2)ccc(c2)C(O)(Cn(c1)ncn1)C[Si](C)(C)C
InChI Key YABFPHSQTSFWQB-UHFFFAOYSA-N
Molecular Formula C14H20FN3OSi
Exact Mass 293.136 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-WA000073
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C18544 KEGG Ligand
    CB2751120 ChemicalBook
    83996 ChEBI
    J1.086.035K Nikkaji
    S74F9FQA9F FDA SRS
    DTXSID8057980 EPA CompTox Dashboard
    10085783 PubChem
    15072430 PubChem: Thomson Pharma
    149508-90-7 ACToR
    36772393 eMolecules
    CHEMBL2252186 ChEMBL
    SCHEMBL21670 SureChEMBL
    The data in this table is sourced from UniChem at EBI.