Dataset

Oryzalin

This MassBank record with Accession MSBNK-Waters-WA000039 contains the MS2 mass spectrum of Oryzalin with the InChIkey UNAHYJYOSSSJHH-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
SMILES CCCN(CCC)c(c(N(=O)=O)1)c(N(=O)=O)cc(c1)S(N)(=O)=O
InChI Key UNAHYJYOSSSJHH-UHFFFAOYSA-N
Molecular Formula C12H18N4O6S
Exact Mass 346.095 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000039
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:50:10.358040
MetadataModified 2025-02-09T20:18:52.995902
MetadataPublished 2016-01-19
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
77349 Brenda
ZINC000005733096 ZINC
SCHEMBL55377 SureChEMBL
29393 PubChem
PD167222 ProbesDrugs
14802679 PubChem: Thomson Pharma
19044-88-3 ACToR
73163 ChEBI
662E385DWH FDA SRS
500947 eMolecules
CHEMBL295960 ChEMBL
C18877 KEGG Ligand
DTXSID8024238 EPA CompTox Dashboard
MUGDEZ CCDC
81743 BindingDB
CB3316472 ChemicalBook
The data in this table is sourced from UniChem at EBI.