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
    ZINC000005224913 ZINC
    1097203 eMolecules
    15071394 PubChem: Thomson Pharma
    603-41-8 ACToR
    SCHEMBL3615825 SureChEMBL
    R09078E41Y FDA SRS
    PD043689 ProbesDrugs
    69046 PubChem
    MCULE-6545411605 Mcule
    DEKXIB CCDC
    HMDB0247123 Human Metabolome Database
    DEACETYLBISACODYL rxnorm
    DTXSID20209053 EPA CompTox Dashboard
    CHEMBL3544537 ChEMBL
    J86.639C Nikkaji
    DB14232 DrugBank
    CB0905213 ChemicalBook
    The data in this table is sourced from UniChem at EBI.