Dataset

Pyridaben; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01130301 contains the MS2 mass spectrum of Pyridaben with the InChIkey DWFZBUWUXWZWKD-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
SMILES CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl
InChI Key DWFZBUWUXWZWKD-UHFFFAOYSA-N
Molecular Formula C19H25ClN2OS
Exact Mass 364.138 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-EQ01130301
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MetadataPublished 2023-04-27
Related Molecule
  • 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C18614 KEGG Ligand
    CHEMBL225963 ChEMBL
    38626 ChEBI
    LIJDEO CCDC
    DTXSID5032573 EPA CompTox Dashboard
    HY-B0817 MedChemExpress
    ZINC000001543237 ZINC
    HQK PDBe
    HMDB0256960 Human Metabolome Database
    58401 BindingDB
    J388.265I Nikkaji
    CB7701029 ChemicalBook
    91754 PubChem
    PD085446 ProbesDrugs
    14779273 PubChem: Thomson Pharma
    96489-71-3 ACToR
    2E4JBA5272 FDA SRS
    510764 eMolecules
    83948 Brenda
    21885 Brenda
    20208995 NMRShiftDB
    SCHEMBL27429 SureChEMBL
    The data in this table is sourced from UniChem at EBI.