Dataset

Flufenacet; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU380002 contains the MS2 mass spectrum of Flufenacet with the InChIkey IANUJLZYFUDJIH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
SMILES CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1
InChI Key IANUJLZYFUDJIH-UHFFFAOYSA-N
Molecular Formula C14H13F4N3O2S
Exact Mass 363.066 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-Athens_Univ-AU380002
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MetadataPublished 2015-12-08
Related Molecule
  • N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1886718 ChEMBL
    HMDB0252330 Human Metabolome Database
    81920 ChEBI
    J658.585J Nikkaji
    DTXSID2032552 EPA CompTox Dashboard
    C18731 KEGG Ligand
    CB1308419 ChemicalBook
    86429 PubChem
    16208633 PubChem: Thomson Pharma
    142459-58-3 ACToR
    SCHEMBL116467 SureChEMBL
    OL44PP5145 FDA SRS
    511218 eMolecules
    169905 Brenda
    ZINC000002383330 ZINC
    The data in this table is sourced from UniChem at EBI.