Dataset

Octabenzone; LC-ESI-QTOF; MS2; 110 V

This MassBank record with Accession MSBNK-BAFG-CSL23111013096 contains the MS2 mass spectrum of Octabenzone with the InChIkey QUAMTGJKVDWJEQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3
SMILES CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
InChI Key QUAMTGJKVDWJEQ-UHFFFAOYSA-N
Molecular Formula C21H26O3
Exact Mass 326.188 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL23111013096
Version
Author
Maintainer
Language
MetadataPublished 2023-11-10
Related Molecule
  • (2-hydroxy-4-octoxyphenyl)-phenylmethanone
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    15797 PubChem
    70039429 NMRShiftDB
    PD014560 ProbesDrugs
    CHEMBL1977129 ChEMBL
    505941 eMolecules
    SCHEMBL27387 SureChEMBL
    1843-05-6 ACToR
    103843-15-8 ACToR
    14801695 PubChem: Thomson Pharma
    73P3618V2E FDA SRS
    CB0441308 ChemicalBook
    DTXSID9027441 EPA CompTox Dashboard
    KOSZIB CCDC
    J7.792E Nikkaji
    135390 ChEBI
    ZINC000001635640 ZINC
    3392 DrugCentral
    MCULE-1031172076 Mcule
    The data in this table is sourced from UniChem at EBI.