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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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
    MCULE-8607347748 Mcule
    bisacodyl DailyMed
    ZINC000003830321 ZINC
    CB2233693 ChemicalBook
    2391 PubChem
    PD002452 ProbesDrugs
    10X0709Y6I FDA SRS
    LSM-2883 LINCS
    14876844 PubChem: Thomson Pharma
    603-50-9 ACToR
    SCHEMBL21044 SureChEMBL
    bisacodyl Selleck
    DB09020 DrugBank
    534933 eMolecules
    CHEMBL942 ChEMBL
    J3.307C Nikkaji
    3125 ChEBI
    375 DrugCentral
    DTXSID1022681 EPA CompTox Dashboard
    HY-B0557 MedChemExpress
    BISACODYL clinicaltrials
    DULCOLAX clinicaltrials
    MODANE clinicaltrials
    BISACODYL rxnorm
    DULCOLAX rxnorm
    BISACODYL DailyMed
    61400 BindingDB
    UQAPEJ CCDC
    HMDB0249262 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.