Dataset

Dinoseb (Subitex)

This MassBank record with Accession MSBNK-AGILENT-AG000020 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
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AGILENT-AG000020
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:29:10.222056
MetadataModified 2024-01-11T09:29:10.380689
MetadataPublished 2023-02-17
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C14302 KEGG Ligand
CHEMBL1892987 ChEMBL
508487 eMolecules
6950 PubChem
14970646 PubChem: Thomson Pharma
88-85-7 ACToR
152212-20-9 ACToR
221147 Brenda
83632 ChEBI
DTXSID3020207 EPA CompTox Dashboard
MCULE-9741488281 Mcule
YD44ZEM22M FDA SRS
SCHEMBL54664 SureChEMBL
55909 Brenda
HMDB0032559 Human Metabolome Database
123008 Brenda
The data in this table is sourced from UniChem at EBI.