Dataset

Pregabalin; LC-ESI-QTOF; MS2; 10 V

This MassBank record with Accession MSBNK-BAFG-CSL2311093592 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
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL2311093592
Version
Author
Maintainer
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MetadataPublished 2023-11-09
Related Molecule
  • (3S)-3-(aminomethyl)-5-methylhexanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    pregabalin DailyMed
    HMDB0014375 Human Metabolome Database
    CB2251105 ChemicalBook
    SCHEMBL8227 SureChEMBL
    5486971 PubChem
    MCULE-4620415947 Mcule
    25271887 PubChem
    15219358 PubChem: Thomson Pharma
    PD000713 ProbesDrugs
    64356 ChEBI
    15171006 PubChem: Thomson Pharma
    148553-50-8 ACToR
    PA164754814 PharmGKB
    55JG375S6M FDA SRS
    8324194 eMolecules
    50164279 BindingDB
    LYRICA clinicaltrials
    CI-1008 clinicaltrials
    PREGABALIN clinicaltrials
    PD-144723 clinicaltrials
    SCHEMBL17510367 SureChEMBL
    DTXSID1045950 EPA CompTox Dashboard
    ZINC000000005152 ZINC
    2255 DrugCentral
    5484 Guide to Pharmacology
    YNP-1807 clinicaltrials
    PREGABALIN rxnorm
    PREGABALIN DailyMed
    LYRICA rxnorm
    CIDDEZ CCDC
    J702.547E Nikkaji
    DB00230 DrugBank
    CHEMBL1059 ChEMBL
    12014780 PubChem: Drugs of the Future
    The data in this table is sourced from UniChem at EBI.