Dataset

Desacetylbisacodyl; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01151306 contains the MS2 mass spectrum of Desacetylbisacodyl with the InChIkey LJROKJGQSPMTKB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H
SMILES C1=CC=NC(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
InChI Key LJROKJGQSPMTKB-UHFFFAOYSA-N
Molecular Formula C18H15NO2
Exact Mass 277.110 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01151306
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MetadataPublished 2024-05-08
Related Molecule
  • 4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB14232 drugbank
    CHEMBL3544537 chembl
    29356385 surechembl
    3615825 surechembl
    69046 pubchem
    R09078E41Y fdasrs
    PD043689 probes_and_drugs
    DEKXIB CCDC
    HMDB0247123 hmdb
    Molport-001-833-017 molport
    The data in this table is sourced from UniChem at EBI.