Dataset

Gabapentin

This MassBank record with Accession MSBNK-UFZ-UF411401 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-UF411401
Version
Author
Maintainer
Language
MetadataPublished 2017-01-05
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    5483 Guide to Pharmacology
    J39.388F Nikkaji
    QIMKIG CCDC
    50080153 BindingDB
    GABAPENTIN DailyMed
    GABAPENTIN rxnorm
    NEURONTIN rxnorm
    GRALISE rxnorm
    DM-1796 clinicaltrials
    GRALISE clinicaltrials
    GABAPENTIN clinicaltrials
    HY-A0057 MedChemExpress
    DTXSID0020074 EPA CompTox Dashboard
    1264 DrugCentral
    ZINC000000004949 ZINC
    CB03374713 ChemicalBook
    CHEMBL940 ChEMBL
    DB00996 DrugBank
    12012796 PubChem: Drugs of the Future
    GBN PDBe
    9643 Brenda
    HMDB0005015 Human Metabolome Database
    gabapentin DailyMed
    CB3263316 ChemicalBook
    MCULE-5392848565 Mcule
    PD000719 ProbesDrugs
    6CW7F3G59X FDA SRS
    42797 ChEBI
    LSM-5716 LINCS
    SCHEMBL8343 SureChEMBL
    60142-96-3 ACToR
    PA449720 PharmGKB
    Gabapentin(Neurontin) Selleck
    15171186 PubChem: Thomson Pharma
    3446 PubChem
    6919078 PubChem
    538632 eMolecules
    The data in this table is sourced from UniChem at EBI.