Dataset

Sertraline; LC-ESI-Q; MS; POS; 75 V

This MassBank record with Accession MSBNK-Waters-WA000290 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-WA000290
Version
Author
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
    68617 PubChem
    PD004322 ProbesDrugs
    QUC7NX6WMB FDA SRS
    LSM-3843 LINCS
    14923174 PubChem: Thomson Pharma
    SCHEMBL28701 SureChEMBL
    PA451333 PharmGKB
    14776364 PubChem: Thomson Pharma
    79617-96-2 ACToR
    29542786 eMolecules
    CB5157644 ChemicalBook
    sertraline DailyMed
    HMDB0005010 Human Metabolome Database
    145083 Brenda
    145997 Brenda
    10052 Brenda
    MCULE-4360779618 Mcule
    SERTRALINE DailyMed
    50028094 BindingDB
    ZOLOFT rxnorm
    SERTRALINE rxnorm
    LUSTRAL clinicaltrials
    SERTRALINE HYDROCHLORIDE clinicaltrials
    SERTRALINE clinicaltrials
    ZOLOFT clinicaltrials
    DTXSID6023577 EPA CompTox Dashboard
    2436 DrugCentral
    ZINC000001853550 ZINC
    J33.072H Nikkaji
    4798 Guide to Pharmacology
    CUTPEN CCDC
    79021 BindingDB
    SERTRALINE HYDROCHLORIDE rxnorm
    CB52652538 ChemicalBook
    CB12630479 ChemicalBook
    9123 ChEBI
    SRE PDBe
    C07246 KEGG Ligand
    DB01104 DrugBank
    CHEMBL809 ChEMBL
    The data in this table is sourced from UniChem at EBI.