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
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MetadataPublished 2016-02-22
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    5284371 PubChem
    15419416 PubChem: Thomson Pharma
    60059368 NMRShiftDB
    PD010106 ProbesDrugs
    14825207 PubChem: Thomson Pharma
    76-57-3 ACToR
    SCHEMBL3257 SureChEMBL
    PA449088 PharmGKB
    UX6OWY2V7J FDA SRS
    29533921 eMolecules
    ZINC000003806721 ZINC
    2401 Brenda
    HMDB0004995 Human Metabolome Database
    codeine DailyMed
    MTBLC16714 Metabolights
    C06174 KEGG Ligand
    CHEMBL485 ChEMBL
    16714 ChEBI
    DB00318 DrugBank
    1673 Guide to Pharmacology
    725 DrugCentral
    DTXSID2020341 EPA CompTox Dashboard
    CODEINE PHOSPHATE clinicaltrials
    CODEINE SULFATE clinicaltrials
    CODEINE PHOSPHATE HEMIHYDRATE clinicaltrials
    CODEINE clinicaltrials
    CODEINE PHOSPHATE rxnorm
    CODEINE SULFATE rxnorm
    CODEINE POLISTIREX rxnorm
    CODEINE ANHYDROUS rxnorm
    CODEINE rxnorm
    CODEINE DailyMed
    50019351 BindingDB
    50105098 BindingDB
    ZZZTSE CCDC
    J4.178E Nikkaji
    The data in this table is sourced from UniChem at EBI.