Dataset

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

This MassBank record with Accession MSBNK-Eawag-EQ00295002 contains the MS2 mass spectrum of Chlorpyrifos with the InChIkey SBPBAQFWLVIOKP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
SMILES CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl
InChI Key SBPBAQFWLVIOKP-UHFFFAOYSA-N
Molecular Formula C9H11Cl3NO3PS
Exact Mass 348.926 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-EQ00295002
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MetadataPublished 2024-06-14
Related Molecule
  • diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000000608250 ZINC
    CB3205004 ChemicalBook
    HMDB0041856 Human Metabolome Database
    1806 Brenda
    44604 Brenda
    101825 Brenda
    20208226 NMRShiftDB
    14754237 PubChem: Thomson Pharma
    2730 PubChem
    PD001934 ProbesDrugs
    chlorpyrifos Atlas
    12768-48-8 ACToR
    2921-88-2 ACToR
    SCHEMBL21680 SureChEMBL
    JCS58I644W FDA SRS
    508491 eMolecules
    DTXSID4020458 EPA CompTox Dashboard
    HY-B0815 MedChemExpress
    DURSBAN clinicaltrials
    CHLORPYRIFOS clinicaltrials
    74063 BindingDB
    J3.041D Nikkaji
    CPYRIF CCDC
    CHEMBL463210 ChEMBL
    34631 ChEBI
    C14322 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.