Dataset

Acitretin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ00413102 contains the MS2 mass spectrum of Acitretin with the InChIkey IHUNBGSDBOWDMA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)
SMILES CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC
InChI Key IHUNBGSDBOWDMA-UHFFFAOYSA-N
Molecular Formula C21H26O3
Exact Mass 326.188 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ00413102
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MetadataPublished 2024-06-14
Related Molecule
  • 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:50172 chebi
    CHEMBL3186098 chembl
    2280089 surechembl
    29883491 surechembl
    41317 pubchem
    7598 gtopdb
    PD055573 probes_and_drugs
    HMDB0247585 hmdb
    DTXSID10860677 comptox
    Molport-009-120-239 molport
    The data in this table is sourced from UniChem at EBI.