Dataset

Gabapentin; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-UF411403 contains the MS2 mass spectrum of Gabapentin with the InChIkey UGJMXCAKCUNAIE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
SMILES NCC1(CC(O)=O)CCCCC1
InChI Key UGJMXCAKCUNAIE-UHFFFAOYSA-N
Molecular Formula C9H17NO2
Exact Mass 171.126 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-UFZ-UF411403
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Maintainer
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MetadataPublished 2017-01-05
Related Molecule
  • 2-[1-(aminomethyl)cyclohexyl]acetic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00996 drugbank
    CHEBI:42797 chebi
    GBN rcsb_pdb
    CHEMBL940 chembl
    8343 surechembl
    3446 pubchem
    6919078 pubchem
    6CW7F3G59X fdasrs
    5483 gtopdb
    PD000719 probes_and_drugs
    QIMKIG CCDC
    9643 brenda
    HMDB0005015 hmdb
    Molport-000-883-862 molport
    1264 drugcentral
    50080153 bindingdb
    The data in this table is sourced from UniChem at EBI.