Dataset

Isoxathion; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01127803 contains the MS2 mass spectrum of Isoxathion with the InChIkey SDMSCIWHRZJSRN-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
SMILES CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2
InChI Key SDMSCIWHRZJSRN-UHFFFAOYSA-N
Molecular Formula C13H16NO4PS
Exact Mass 313.054 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-EQ01127803
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MetadataPublished 2023-04-27
Related Molecule
  • diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    34801 ChEBI
    C14580 KEGG Ligand
    CB8122146 ChemicalBook
    CHEMBL3182191 ChEMBL
    J3.456H Nikkaji
    ZINC000002017167 ZINC
    DTXSID0042080 EPA CompTox Dashboard
    20207352 NMRShiftDB
    SCHEMBL26734 SureChEMBL
    14825780 PubChem: Thomson Pharma
    29307 PubChem
    18854-01-8 ACToR
    IRA3YFG6CX FDA SRS
    The data in this table is sourced from UniChem at EBI.