Dataset

Tianeptine; LC-ESI-Q; MS; POS; 60 V

This MassBank record with Accession MSBNK-Waters-WA000313 contains the MS mass spectrum of Tianeptine with the InChIkey JICJBGPOMZQUBB-UHFFFAOYSA-N.

Chemical Information

molecular Image
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

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000313
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB09289 drugbank
    CHEBI:190008 chebi
    CHEMBL1289110 chembl
    29470274 surechembl
    29877330 surechembl
    29930593 surechembl
    49293 surechembl
    68870 pubchem
    0T493YFU8O fdasrs
    XV6773012I fdasrs
    7558 gtopdb
    PD009273 probes_and_drugs
    AKU7QFL9ZT fdasrs
    HMDB0042038 hmdb
    DTXSID7048295 comptox
    NCT00879372 clinicaltrials
    NCT01309776 clinicaltrials
    NCT02049697 clinicaltrials
    NCT02103985 clinicaltrials
    NCT04249596 clinicaltrials
    NCT06012552 clinicaltrials
    2650 drugcentral
    The data in this table is sourced from UniChem at EBI.