Dataset

Sertraline; LC-ESI-Q; MS; POS; 45 V

This MassBank record with Accession MSBNK-Waters-WA000292 contains the MS mass spectrum of Sertraline with the InChIkey VGKDLMBJGBXTGI-SJCJKPOMSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
SMILES CNC(C2)c(c3)c(ccc3)C(C2)c(c1)cc(Cl)c(Cl)c1
InChI Key VGKDLMBJGBXTGI-SJCJKPOMSA-N
Molecular Formula C17H17Cl2N
Exact Mass 305.074 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-WA000292
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01104 drugbank
    CHEBI:9123 chebi
    SRE rcsb_pdb
    CHEMBL809 chembl
    28701 surechembl
    29374222 surechembl
    68617 pubchem
    QUC7NX6WMB fdasrs
    SRE pdbe
    PD004322 probes_and_drugs
    CUTPEN CCDC
    10052 brenda
    145083 brenda
    145997 brenda
    AM64MTB95A fdasrs
    HMDB0005010 hmdb
    2436 drugcentral
    50028094 bindingdb
    79021 bindingdb
    86421 bindingdb
    The data in this table is sourced from UniChem at EBI.