Dataset

Pendimethalin

This MassBank record with Accession MSBNK-Keio_Univ-KO003915 contains the MS2 mass spectrum of Pendimethalin with the InChIkey CHIFOSRWCNZCFN-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
SMILES	CCC(CC)Nc(c([N+1]([O-1])=O)1)c([N+1]([O-1])=O)c(C)c(C)c1
InChI Key	CHIFOSRWCNZCFN-UHFFFAOYSA-N
Molecular Formula	C13H19N3O4
Exact Mass	281.138 g/mol

Data and Resources

PendimethalinHTML
Explore
- More information
- Go to resource

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Keio_Univ-KO003915
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T17:26:22.915475
MetadataModified	2025-02-09T14:29:42.138283
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL1256630	ChEMBL
C11019	KEGG Ligand
DTXSID7024245	EPA CompTox Dashboard
HY-B0862	MedChemExpress
83569	ChEBI
HISRUW	CCDC
HMDB0256221	Human Metabolome Database
MCULE-7226570312	Mcule
125599	Brenda
CB7245266	ChemicalBook
ZINC000004098978	ZINC
PD150647	ProbesDrugs
VL6L14C06U	FDA SRS
SCHEMBL21821	SureChEMBL
155421-40-2	ACToR
40487-42-1	ACToR
14869219	PubChem: Thomson Pharma
38479	PubChem
3717768	eMolecules
The data in this table is sourced from UniChem at EBI.