Dataset

Metoclopramide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU228904 contains the MS2 mass spectrum of Metoclopramide with the InChIkey TTWJBBZEZQICBI-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
SMILES CCN(CC)CCNC(=O)c1cc(c(cc1OC)N)Cl
InChI Key TTWJBBZEZQICBI-UHFFFAOYSA-N
Molecular Formula C14H22ClN3O2
Exact Mass 299.140 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU228904
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Maintainer
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MetadataPublished 2018-12-19
Related Molecule
  • 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    14873753 PubChem: Thomson Pharma
    364-62-5 ACToR
    LSM-3689 LINCS
    L4YEB44I46 FDA SRS
    GIMOTI clinicaltrials
    PD009947 ProbesDrugs
    4168 PubChem
    877442 eMolecules
    metoclopramide DailyMed
    HMDB0015363 Human Metabolome Database
    41127 Brenda
    31546 Brenda
    PA450475 PharmGKB
    MCULE-8566255889 Mcule
    SCHEMBL18629 SureChEMBL
    CHEMBL86 ChEMBL
    C07868 KEGG Ligand
    DB01233 DrugBank
    241 Guide to Pharmacology
    107736 ChEBI
    METOCLOPRAMIDE rxnorm
    METOCLOPRAMIDE DailyMed
    REGLAN rxnorm
    METOCLOPRAMIDE clinicaltrials
    METOCLOPRAMIDE HYDROCHLORIDE clinicaltrials
    METOZOLV ODT clinicaltrials
    MAXOLON clinicaltrials
    CLOPRA clinicaltrials
    REGLAN clinicaltrials
    METOCLOPRAMIDE HYDROCHLORIDE MONOHYDRATE clinicaltrials
    DTXSID6045169 EPA CompTox Dashboard
    ZINC000001530716 ZINC
    J2.037K Nikkaji
    METPRA CCDC
    48320 BindingDB
    METOCLOPRAMIDE HYDROCHLORIDE rxnorm
    1782 DrugCentral
    The data in this table is sourced from UniChem at EBI.