Dataset

Novaluron; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ00355002 contains the MS2 mass spectrum of Novaluron with the InChIkey NJPPVKZQTLUDBO-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
SMILES C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F
InChI Key NJPPVKZQTLUDBO-UHFFFAOYSA-N
Molecular Formula C17H9ClF8N2O4
Exact Mass 492.012 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-EQ00355002
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MetadataPublished 2024-06-14
Related Molecule
  • N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J483.457G Nikkaji
    232604 Brenda
    Z8H1B3CW0B FDA SRS
    HY-17519 MedChemExpress
    DTXSID5034773 EPA CompTox Dashboard
    39385 ChEBI
    C18875 KEGG Ligand
    CHEMBL1869031 ChEMBL
    31634907 eMolecules
    15132548 PubChem: Thomson Pharma
    93541 PubChem
    116714-46-6 ACToR
    PD012342 ProbesDrugs
    SCHEMBL26984 SureChEMBL
    CB3250428 ChemicalBook
    The data in this table is sourced from UniChem at EBI.