Dataset

Pentazocine; LC-ESI-Q; MS; POS; 75 V

This MassBank record with Accession MSBNK-Waters-WA000716 contains the MS mass spectrum of Pentazocine with the InChIkey VOKSWYLNZZRQPF-GDIGMMSISA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1
SMILES CC(C)=CCN(C3)C([H])(C1)C([H])(C)C(C)(C3)c(c2)c(ccc(O)2)1
InChI Key VOKSWYLNZZRQPF-GDIGMMSISA-N
Molecular Formula C19H27NO
Exact Mass 285.209 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000716
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PA164744326 PharmGKB
    38373 Brenda
    HMDB0014790 Human Metabolome Database
    441278 PubChem
    768DQ5A5AI FDA SRS
    PD009870 ProbesDrugs
    359-83-1 ACToR
    16653171 PubChem: Thomson Pharma
    SCHEMBL2492 SureChEMBL
    RP4A60D26L FDA SRS
    7982 ChEBI
    DTXSID7023433 EPA CompTox Dashboard
    50001028 BindingDB
    J419.448I Nikkaji
    ZINC000000000596 ZINC
    1606 Guide to Pharmacology
    C07421 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.