Dataset

Pregabalin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU166801 contains the MS2 mass spectrum of Pregabalin with the InChIkey AYXYPKUFHZROOJ-ZETCQYMHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
SMILES CC(C)C[C@H](CN)CC(O)=O
InChI Key AYXYPKUFHZROOJ-ZETCQYMHSA-N
Molecular Formula C8H17NO2
Exact Mass 159.126 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-Athens_Univ-AU166801
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Maintainer
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MetadataPublished 2016-02-22
Related Molecule
  • (3S)-3-(aminomethyl)-5-methylhexanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00230 drugbank
    CHEBI:64356 chebi
    CHEMBL1059 chembl
    8227 surechembl
    25271887 pubchem
    55JG375S6M fdasrs
    PD000713 probes_and_drugs
    CIDDEZ CCDC
    HMDB0014375 hmdb
    2255 drugcentral
    50164279 bindingdb
    The data in this table is sourced from UniChem at EBI.