Dataset

Tianeptine

This MassBank record with Accession MSBNK-Waters-WA000311 contains the MS mass spectrum of Tianeptine with the InChIkey JICJBGPOMZQUBB-UHFFFAOYSA-N.

InChI	InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)
SMILES	OC(=O)CCCCCCNC(c21)c(c3)c(cc(Cl)c3)S(=O)(=O)N(C)c(cccc2)1
InChI Key	JICJBGPOMZQUBB-UHFFFAOYSA-N
Molecular Formula	C21H25ClN2O4S
Exact Mass	436.122 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-WA000311
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:49:31.752123
MetadataModified	2024-01-11T22:49:31.908808
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL1289110	ChEMBL
27524248	eMolecules
594693	eMolecules
14930306	PubChem: Thomson Pharma
68870	PubChem
SCHEMBL49293	SureChEMBL
72797-41-2	ACToR
66981-73-5	ACToR
LSM-1626	LINCS
PD009273	ProbesDrugs
CB3217470	ChemicalBook
CB0504881	ChemicalBook
HMDB0042038	Human Metabolome Database
7558	Guide to Pharmacology
J34.292K	Nikkaji
MolPort-003-850-549	MolPort
190008	ChEBI
AKU7QFL9ZT	FDA SRS
DB09289	DrugBank
0T493YFU8O	FDA SRS
TPI-1062	clinicaltrials
JNJ-39823277	clinicaltrials
STABLON	clinicaltrials
TIANEPTINE	rxnorm
TIANEPTINE	clinicaltrials
2650	DrugCentral
DTXSID7048295	EPA CompTox Dashboard
XV6773012I	FDA SRS
The data in this table is sourced from UniChem at EBI.