Dataset

Metolachlor

This MassBank record with Accession MSBNK-Athens_Univ-AU355602 contains the MS2 mass spectrum of Metolachlor with the InChIkey WVQBLGZPHOPPFO-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
SMILES	CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1
InChI Key	WVQBLGZPHOPPFO-UHFFFAOYSA-N
Molecular Formula	C15H22ClNO2
Exact Mass	283.134 g/mol

Data and Resources

MetolachlorHTML
Explore
- More information
- Go to resource

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU355602
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:43:00.710730
MetadataModified	2024-01-11T09:43:00.848344
MetadataPublished	2015-12-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DTXSID4022448	EPA CompTox Dashboard
HY-B1871	MedChemExpress
X0I01K05X2	FDA SRS
14897700	PubChem: Thomson Pharma
CB6205232	ChemicalBook
16942	Brenda
118986	Brenda
83645	ChEBI
HMDB0254678	Human Metabolome Database
J1.898H	Nikkaji
4169	PubChem
SCHEMBL21385	SureChEMBL
LSM-4435	LINCS
82535-90-8	ACToR
51218-45-2	ACToR
PD102191	ProbesDrugs
CHEMBL1884974	ChEMBL
C10953	KEGG Ligand
31216732	eMolecules
The data in this table is sourced from UniChem at EBI.