Dataset

Metronidazole; LC-ESI-QTOF; MS2; 100 V

This MassBank record with Accession MSBNK-BAFG-CSL2311109042 contains the MS2 mass spectrum of Metronidazole with the InChIkey VAOCPAMSLUNLGC-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
SMILES CC1=NC=C(N1CCO)[N+](=O)[O-]
InChI Key VAOCPAMSLUNLGC-UHFFFAOYSA-N
Molecular Formula C6H9N3O3
Exact Mass 171.064 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL2311109042
Version
Author
Maintainer
Language
MetadataPublished 2023-11-10
Related Molecule
  • 2-(2-methyl-5-nitroimidazol-1-yl)ethanol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL137 ChEMBL
    SAM001247010 NIH Clinical Collection
    6909 ChEBI
    C07203 KEGG Ligand
    2MN PDBe
    26683761 PubChem: Drugs of the Future
    DB00916 DrugBank
    METROCREAM rxnorm
    METROLOTION rxnorm
    VANDAZOLE rxnorm
    METRONIDAZOLE rxnorm
    METRONIDAZOLE HYDROCHLORIDE rxnorm
    NUVESSA rxnorm
    METROGEL rxnorm
    SATRIC clinicaltrials
    FLAGYL clinicaltrials
    FLAGYL I.V. clinicaltrials
    METRO I.V. clinicaltrials
    METROCREAM clinicaltrials
    METROGEL clinicaltrials
    METROGEL-VAGINAL clinicaltrials
    METROLOTION clinicaltrials
    METRONIDAZOLE clinicaltrials
    METRONIDAZOLE HYDROCHLORIDE clinicaltrials
    PROTOSTAT clinicaltrials
    NORITATE clinicaltrials
    VANDAZOLE clinicaltrials
    BAYER 5360 clinicaltrials
    BAYER-5360 clinicaltrials
    HY-B0318 MedChemExpress
    DTXSID2020892 EPA CompTox Dashboard
    1790 DrugCentral
    ZINC000000113442 ZINC
    MNIMET CCDC
    50375309 BindingDB
    10914 Guide to Pharmacology
    METRONIDAZOLE DailyMed
    FLAGYL rxnorm
    NORITATE rxnorm
    metronidazole DailyMed
    125899 Brenda
    HMDB0015052 Human Metabolome Database
    37707 Brenda
    125727 Brenda
    5374 Brenda
    CB5248430 ChemicalBook
    MCULE-6891596695 Mcule
    SCHEMBL23042 SureChEMBL
    4173 PubChem
    60058705 NMRShiftDB
    PD001853 ProbesDrugs
    140QMO216E FDA SRS
    LSM-5628 LINCS
    14748179 PubChem: Thomson Pharma
    99616-64-5 ACToR
    PA450484 PharmGKB
    Metronidazole(Flagyl) Selleck
    443-48-1 ACToR
    511411 eMolecules
    The data in this table is sourced from UniChem at EBI.