Dataset

Tramadol

This MassBank record with Accession MSBNK-Athens_Univ-AU111706 contains the MS2 mass spectrum of Tramadol with the InChIkey TVYLLZQTGLZFBW-ZBFHGGJFSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
SMILES COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
InChI Key TVYLLZQTGLZFBW-ZBFHGGJFSA-N
Molecular Formula C16H25NO2
Exact Mass 263.189 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-AU111706
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:47:00.326369
MetadataModified 2025-02-08T19:09:06.278781
MetadataPublished 2019-05-30
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1066 ChEMBL
39J1LGJ30J FDA SRS
DTXSID90858931 EPA CompTox Dashboard
50176259 BindingDB
ZINC000000000853 ZINC
J28.136K Nikkaji
2711 DrugCentral
C07153 KEGG Ligand
HMDB0014339 Human Metabolome Database
0NG5TTM63P FDA SRS
MTBLC75725 Metabolights
75725 ChEBI
MCULE-8198453745 Mcule
14823839 PubChem: Thomson Pharma
14848110 PubChem: Thomson Pharma
33741 PubChem
PD010176 ProbesDrugs
SCHEMBL7464 SureChEMBL
27203-92-5 ACToR
PA451735 PharmGKB
LSM-5221 LINCS
36754789 eMolecules
35864603 eMolecules
The data in this table is sourced from UniChem at EBI.