Dataset

Nalbuphine; LC-ESI-Q; MS; POS; 90 V

This MassBank record with Accession MSBNK-Waters-WA001514 contains the MS mass spectrum of Nalbuphine with the InChIkey NETZHAKZCGBWSS-CEDHKZHLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1
SMILES C(C1)CC1CN(C6)C(C4)C(O)(C5)C(C6)(C(C(O)C5)2)c(c34)c(c(O)cc3)O2
InChI Key NETZHAKZCGBWSS-CEDHKZHLSA-N
Molecular Formula C21H27NO4
Exact Mass 357.194 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-WA001514
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00844 drugbank
    CHEBI:7454 chebi
    CHEMBL895 chembl
    29389768 surechembl
    3766 surechembl
    5311304 pubchem
    L2T84IQI2K fdasrs
    PD009692 probes_and_drugs
    147356 brenda
    HMDB0014982 hmdb
    DTXSID8023345 comptox
    NCT00155233 clinicaltrials
    NCT02716129 clinicaltrials
    NCT05769530 clinicaltrials
    NCT05964335 clinicaltrials
    NCT05964335 clinicaltrials
    NCT06306040 clinicaltrials
    1874 drugcentral
    50105085 bindingdb
    The data in this table is sourced from UniChem at EBI.