Dataset

Isoproturon

This MassBank record with Accession MSBNK-Athens_Univ-AU351801 contains the MS2 mass spectrum of Isoproturon with the InChIkey PUIYMUZLKQOUOZ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
SMILES CC(C)C1=CC=C(NC(=O)N(C)C)C=C1
InChI Key PUIYMUZLKQOUOZ-UHFFFAOYSA-N
Molecular Formula C12H18N2O
Exact Mass 206.142 g/mol

Data and Resources

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-AU351801
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:46:09.675022
MetadataModified 2024-01-11T09:46:09.824364
MetadataPublished 2015-12-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C11005 KEGG Ligand
500867 eMolecules
36679 PubChem
14822382 PubChem: Thomson Pharma
34123-59-6 ACToR
66066K098P FDA SRS
6049 ChEBI
252420 Brenda
HMDB0253682 Human Metabolome Database
JODTUR CCDC
CHEMBL2251591 ChEMBL
J60.490I Nikkaji
MCULE-9109631936 Mcule
SCHEMBL62200 SureChEMBL
CB1113929 ChemicalBook
DTXSID1042077 EPA CompTox Dashboard
ZINC000000392884 ZINC
6049 Rhea
HY-B1859 MedChemExpress
The data in this table is sourced from UniChem at EBI.