Dataset

Dimethoate

This MassBank record with Accession MSBNK-AGILENT-AG000015 contains the MS2 mass spectrum of Dimethoate with the InChIkey MCWXGJITAZMZEV-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
SMILES	CNC(=O)CSP(=S)(OC)OC
InChI Key	MCWXGJITAZMZEV-UHFFFAOYSA-N
Molecular Formula	C5H12NO3PS2
Exact Mass	229.000 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AGILENT-AG000015
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:29:12.683518
MetadataModified	2024-01-11T09:29:12.836997
MetadataPublished	2023-02-17

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C14326	KEGG Ligand
CHEMBL1569524	ChEMBL
34714	ChEBI
J1.926G	Nikkaji
20209451	NMRShiftDB
IPCPYB	CCDC
SCHEMBL18159	SureChEMBL
HMDB0251379	Human Metabolome Database
PD080613	ProbesDrugs
W6U08B045O	FDA SRS
14994528	PubChem: Thomson Pharma
60-51-5	ACToR
11003-53-5	ACToR
LSM-24992	LINCS
ZINC000002041343	ZINC
HY-B1946	MedChemExpress
DTXSID7020479	EPA CompTox Dashboard
SCHEMBL20525536	SureChEMBL
3082	PubChem
29947	Brenda
502049	eMolecules
CB0459837	ChemicalBook
The data in this table is sourced from UniChem at EBI.