Dataset

Demeton-S-Methyl

This MassBank record with Accession MSBNK-Eawag-EQ01122506 contains the MS2 mass spectrum of Demeton-S-Methyl with the InChIkey WEBQKRLKWNIYKK-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3
SMILES	CCSCCSP(=O)(OC)OC
InChI Key	WEBQKRLKWNIYKK-UHFFFAOYSA-N
Molecular Formula	C6H15O3PS2
Exact Mass	230.020 g/mol

Data and Resources

Demeton-S-MethylHTML
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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01122506
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T14:05:03.268330
MetadataModified	2025-02-09T09:56:52.724272
MetadataPublished	2023-04-27

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
HMDB0250995	Human Metabolome Database
J1.232G	Nikkaji
CB9294147	ChemicalBook
50487990	BindingDB
ZINC000002036772	ZINC
DTXSID5037521	EPA CompTox Dashboard
38624	ChEBI
CHEMBL1898805	ChEMBL
C18655	KEGG Ligand
13526	PubChem
14822909	PubChem: Thomson Pharma
HU8BO5S9WK	FDA SRS
8022-00-2	ACToR
919-86-8	ACToR
509473	eMolecules
7054	Brenda
17883	Brenda
130679	Brenda
140609	Brenda
SCHEMBL73358	SureChEMBL
The data in this table is sourced from UniChem at EBI.