Dataset

Acamprosate; LC-ESI-Q; MS; POS; 30 V

This MassBank record with Accession MSBNK-Waters-WA001361 contains the MS mass spectrum of Acamprosate with the InChIkey AFCGFAGUEYAMAO-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
SMILES CC(=O)NCCCS(O)(=O)=O
InChI Key AFCGFAGUEYAMAO-UHFFFAOYSA-N
Molecular Formula C5H11NO4S
Exact Mass 181.041 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001361
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 3-acetamidopropane-1-sulfonic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    71158 PubChem
    PD009865 ProbesDrugs
    15120629 PubChem: Thomson Pharma
    77337-76-9 ACToR
    N4K14YGM3J FDA SRS
    HMDB0014797 Human Metabolome Database
    PA10344 PharmGKB
    acamprosate DailyMed
    SCHEMBL41983 SureChEMBL
    ACAMPROSATE rxnorm
    ACAMPROSATE CALCIUM rxnorm
    ACAMPROSATE CALCIUM clinicaltrials
    CAMPRAL clinicaltrials
    AOTAL clinicaltrials
    ACAMPROSATE clinicaltrials
    ACAMPROSATE DailyMed
    LSM-43113 LINCS
    DTXSID3044259 EPA CompTox Dashboard
    ZINC000001554588 ZINC
    38 DrugCentral
    J309.380H Nikkaji
    CB6918820 ChemicalBook
    7106 Guide to Pharmacology
    DB00659 DrugBank
    CHEMBL1201293 ChEMBL
    51041 ChEBI
    The data in this table is sourced from UniChem at EBI.