Dataset

Codeine

This MassBank record with Accession MSBNK-Waters-WA000995 contains the MS mass spectrum of Codeine with the InChIkey OROGSEYTTFOCAN-DNJOTXNNSA-N.

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

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000995
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:44:03.150975
MetadataModified	2025-02-09T20:19:59.951121
MetadataPublished	2016-01-19

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.