Dataset

Delta9-THC

This MassBank record with Accession MSBNK-Waters-WA000880 contains the MS mass spectrum of Delta9-THC with the InChIkey CYQFCXCEBYINGO-IAGOWNOFSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1
SMILES CCCCCc(c3)cc(O1)c(c(O)3)C([H])(C=2)C([H])(CCC(C)2)C(C)(C)1
InChI Key CYQFCXCEBYINGO-IAGOWNOFSA-N
Molecular Formula C21H30O2
Exact Mass 314.225 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-WA000880
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:31:14.462332
MetadataModified 2025-02-09T20:25:43.462735
MetadataPublished 2016-01-19
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
14776764 PubChem: Thomson Pharma
16078 PubChem
PD010009 ProbesDrugs
66964 ChEBI
7J8897W37S FDA SRS
1972-08-3 ACToR
6465-30-1 ACToR
1363-19-5 ACToR
308064-99-5 ACToR
27524156 eMolecules
594744 eMolecules
PA449421 PharmGKB
HMDB0014613 Human Metabolome Database
MTBLC66964 Metabolights
66964 Rhea
135425 Brenda
dronabinol DailyMed
SCHEMBL4609 SureChEMBL
DB00470 DrugBank
12013925 PubChem: Drugs of the Future
CHEMBL465 ChEMBL
TCI PDBe
C06972 KEGG Ligand
ABBOTT-40566 clinicaltrials
SP-104 clinicaltrials
SP 104 clinicaltrials
DRONABINOL clinicaltrials
ABBOTT 40566 clinicaltrials
MARINOL clinicaltrials
DTXSID6021327 EPA CompTox Dashboard
4109 DrugCentral
ZINC000001530625 ZINC
2424 Guide to Pharmacology
J882F Nikkaji
LMPK13120004 LipidMaps
DRONABINOL DailyMed
224503 Brenda
SYNDROS rxnorm
DRONABINOL rxnorm
40265338 NMRShiftDB
MARINOL rxnorm
60994 BindingDB
14899056 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.