Dataset

Coumaphos; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01134005 contains the MS2 mass spectrum of Coumaphos with the InChIkey BXNANOICGRISHX-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
SMILES CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C
InChI Key BXNANOICGRISHX-UHFFFAOYSA-N
Molecular Formula C14H16ClO5PS
Exact Mass 362.014 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-EQ01134005
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Maintainer
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MetadataPublished 2023-04-27
Related Molecule
  • 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB11390 drugbank
    CHEBI:3903 chebi
    WZ0 rcsb_pdb
    CHEMBL251680 chembl
    120173 surechembl
    29363459 surechembl
    2871 pubchem
    L08SZ5Z5JC fdasrs
    WZ0 - Ideal conformer pdbe
    PD001940 probes_and_drugs
    12481 brenda
    HMDB0250488 hmdb
    Molport-003-665-431 molport
    5667 drugcentral
    50366033 bindingdb
    The data in this table is sourced from UniChem at EBI.