Dataset

Sertraline

This MassBank record with Accession MSBNK-Athens_Univ-AU150002 contains the MS2 mass spectrum of Sertraline with the InChIkey VGKDLMBJGBXTGI-SJCJKPOMSA-N.

Chemical Info

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

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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-AU150002
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T10:13:45.472482
MetadataModified	2025-02-08T18:59:53.609034
MetadataPublished	2015-12-07
Related Molecule

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.