Dataset

Simazine

This MassBank record with Accession MSBNK-Athens_Univ-AU314102 contains the MS2 mass spectrum of Simazine with the InChIkey ODCWYMIRDDJXKW-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
SMILES	CCNC1=NC(NCC)=NC(Cl)=N1
InChI Key	ODCWYMIRDDJXKW-UHFFFAOYSA-N
Molecular Formula	C7H12ClN5
Exact Mass	201.078 g/mol

Data and Resources

SimazineHTML
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-AU314102
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:41:29.838153
MetadataModified	2024-01-11T09:41:29.983435
MetadataPublished	2015-12-08

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
501392	eMolecules
CHEMBL1605837	ChEMBL
C11172	KEGG Ligand
27496	ChEBI
PD150544	ProbesDrugs
SG0C34SMY3	FDA SRS
LSM-19997	LINCS
5216	PubChem
11141-20-1	ACToR
SCHEMBL37774	SureChEMBL
122-34-9	ACToR
J2.927K	Nikkaji
HMDB0258294	Human Metabolome Database
MCULE-8279853852	Mcule
PORJOX	CCDC
HY-B2046	MedChemExpress
ZINC000000121575	ZINC
DTXSID4021268	EPA CompTox Dashboard
47581	Brenda
CB3291467	ChemicalBook
14822286	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.