Dataset

Dinoseb (Subitex)

This MassBank record with Accession MSBNK-AGILENT-AG000019 contains the MS2 mass spectrum of Dinoseb (Subitex) with the InChIkey OWZPCEFYPSAJFR-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3
SMILES CCC(C)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O
InChI Key OWZPCEFYPSAJFR-UHFFFAOYSA-N
Molecular Formula C10H12N2O5
Exact Mass 240.075 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AGILENT-AG000019
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:29:00.302658
MetadataModified 2025-02-08T18:44:09.453558
MetadataPublished 2023-02-17
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
6950 PubChem
14970646 PubChem: Thomson Pharma
88-85-7 ACToR
152212-20-9 ACToR
221147 Brenda
508487 eMolecules
55909 Brenda
123008 Brenda
HMDB0032559 Human Metabolome Database
C14302 KEGG Ligand
CHEMBL1892987 ChEMBL
83632 ChEBI
YD44ZEM22M FDA SRS
MCULE-9741488281 Mcule
DTXSID3020207 EPA CompTox Dashboard
SCHEMBL54664 SureChEMBL
The data in this table is sourced from UniChem at EBI.