Dataset

Bisacodyl; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01058508 contains the MS2 mass spectrum of Bisacodyl with the InChIkey KHOITXIGCFIULA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
SMILES CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3
InChI Key KHOITXIGCFIULA-UHFFFAOYSA-N
Molecular Formula C22H19NO4
Exact Mass 361.131 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-EQ01058508
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Maintainer
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MetadataPublished 2024-06-14
Related Molecule
  • [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB09020 drugbank
    CHEMBL942 chembl
    21044 surechembl
    29631809 surechembl
    2391 pubchem
    10X0709Y6I fdasrs
    PD002452 probes_and_drugs
    UQAPEJ CCDC
    CHEBI:3125 chebi
    HMDB0249262 hmdb
    Molport-002-045-454 molport
    375 drugcentral
    61400 bindingdb
    The data in this table is sourced from UniChem at EBI.