Dataset

Sertraline

This MassBank record with Accession MSBNK-Athens_Univ-AU150001 contains the MS2 mass spectrum of Sertraline with the InChIkey VGKDLMBJGBXTGI-SJCJKPOMSA-N.

Chemical Info

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 CN[C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=C1C=CC=C2
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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU150001
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:48:35.766153
MetadataModified 2024-01-11T09:48:35.916793
MetadataPublished 2015-12-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SERTRALINE rxnorm
ZOLOFT rxnorm
SERTRALINE HYDROCHLORIDE rxnorm
SERTRALINE DailyMed
50028094 BindingDB
79021 BindingDB
ZOLOFT clinicaltrials
ZINC000001853550 ZINC
2436 DrugCentral
DTXSID6023577 EPA CompTox Dashboard
CUTPEN CCDC
LUSTRAL clinicaltrials
SERTRALINE HYDROCHLORIDE clinicaltrials
SERTRALINE clinicaltrials
CB5157644 ChemicalBook
CB12630479 ChemicalBook
HMDB0005010 Human Metabolome Database
145997 Brenda
10052 Brenda
145083 Brenda
CB52652538 ChemicalBook
sertraline DailyMed
68617 PubChem
PD004322 ProbesDrugs
QUC7NX6WMB FDA SRS
LSM-3843 LINCS
79617-96-2 ACToR
SCHEMBL28701 SureChEMBL
PA451333 PharmGKB
14776364 PubChem: Thomson Pharma
14923174 PubChem: Thomson Pharma
4798 Guide to Pharmacology
J33.072H Nikkaji
MCULE-4360779618 Mcule
9123 ChEBI
SRE PDBe
C07246 KEGG Ligand
DB01104 DrugBank
CHEMBL809 ChEMBL
29542786 eMolecules
The data in this table is sourced from UniChem at EBI.