Dataset

Codeine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU162302 contains the MS2 mass spectrum of Codeine with the InChIkey OROGSEYTTFOCAN-DNJOTXNNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
SMILES CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
InChI Key OROGSEYTTFOCAN-DNJOTXNNSA-N
Molecular Formula C18H21NO3
Exact Mass 299.152 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-AU162302
Version
Author
Maintainer
Language
MetadataPublished 2016-02-22
Related Molecule
  • (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00318 drugbank
    CHEBI:16714 chebi
    CHEMBL485 chembl
    29394600 surechembl
    3257 surechembl
    5284371 pubchem
    UX6OWY2V7J fdasrs
    PD010106 probes_and_drugs
    ZZZTSE CCDC
    2401 brenda
    HMDB0004995 hmdb
    725 drugcentral
    50019351 bindingdb
    50105098 bindingdb
    The data in this table is sourced from UniChem at EBI.