Dataset

Dinoseb (Subitex); ESI-QTOF; MS2; CE: 10; [M-H]-

This MassBank record with Accession MSBNK-AGILENT-AG000020 contains the MS2 mass spectrum of Dinoseb (Subitex) with the InChIkey OWZPCEFYPSAJFR-UHFFFAOYSA-N.

Chemical Information

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-AG000020
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MetadataPublished 2023-02-17
Related Molecule
  • 2-butan-2-yl-4,6-dinitrophenol
    • 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.