Dataset

Isoxathion

This MassBank record with Accession MSBNK-Eawag-EQ01127804 contains the MS2 mass spectrum of Isoxathion with the InChIkey SDMSCIWHRZJSRN-UHFFFAOYSA-N.

Chemical Info

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-EQ01127804
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:10:59.937939
MetadataModified 2025-02-09T10:07:57.928579
MetadataPublished 2023-04-27
Related Molecule
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.