Dataset

Ditalimfos; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01135706 contains the MS2 mass spectrum of Ditalimfos with the InChIkey MTBZIGHNGSTDJV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3
SMILES CCOP(=S)(N1C(=O)C2=CC=CC=C2C1=O)OCC
InChI Key MTBZIGHNGSTDJV-UHFFFAOYSA-N
Molecular Formula C12H14NO4PS
Exact Mass 299.038 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-EQ01135706
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MetadataPublished 2023-04-27
Related Molecule
  • 2-diethoxyphosphinothioylisoindole-1,3-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    21207 PubChem
    SCHEMBL22128 SureChEMBL
    96036426 PubChem: Thomson Pharma
    80DYL6I8WW FDA SRS
    5131-24-8 ACToR
    CB7455616 ChemicalBook
    509771 eMolecules
    C18925 KEGG Ligand
    J8.813G Nikkaji
    DATGAH CCDC
    82067 ChEBI
    DTXSID3041902 EPA CompTox Dashboard
    ZINC000002037400 ZINC
    The data in this table is sourced from UniChem at EBI.