Dataset

Tramadol

This MassBank record with Accession MSBNK-Waters-WA002510 contains the MS mass spectrum of Tramadol with the InChIkey TVYLLZQTGLZFBW-ZBFHGGJFSA-N.

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	COc(c2)cc(cc2)C(O)(C1)C(CN(C)C)CCC1
InChI Key	TVYLLZQTGLZFBW-ZBFHGGJFSA-N
Molecular Formula	C16H25NO2
Exact Mass	263.189 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-WA002510
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:39:31.678219
MetadataModified	2025-02-09T20:27:35.749731
MetadataPublished	2016-01-19
Related Molecule

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.