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 2024-01-11T22:50:10.529202
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
PD167222 ProbesDrugs
662E385DWH FDA SRS
14802679 PubChem: Thomson Pharma
73163 ChEBI
19044-88-3 ACToR
CB3316472 ChemicalBook
77349 Brenda
500947 eMolecules
SCHEMBL55377 SureChEMBL
29393 PubChem
CHEMBL295960 ChEMBL
C18877 KEGG Ligand
ZINC000005733096 ZINC
81743 BindingDB
MUGDEZ CCDC
DTXSID8024238 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.