Dataset

Citalopram

This MassBank record with Accession MSBNK-Waters-WA000974 contains the MS mass spectrum of Citalopram with the InChIkey WSEQXVZVJXJVFP-FQEVSTJZSA-N.

InChI	InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
SMILES	CN(C)CCCC(O1)(c(c3)ccc(F)c3)c(c2)c(cc(C#N)c2)C1
InChI Key	WSEQXVZVJXJVFP-FQEVSTJZSA-N
Molecular Formula	C20H21FN2O
Exact Mass	324.164 g/mol

Data and Resources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000974
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:29:17.675836
MetadataModified	2025-02-09T20:21:35.826987
MetadataPublished	2016-01-19
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
14826334	PubChem: Thomson Pharma
SCHEMBL34948	SureChEMBL
PD009760	ProbesDrugs
14777200	PubChem: Thomson Pharma
LSM-3569	LINCS
128196-01-0	ACToR
146570	PubChem
4O4S742ANY	FDA SRS
MCULE-3600224873	Mcule
ZINC000003800706	ZINC
escitalopram	DailyMed
HMDB0005028	Human Metabolome Database
145962	Brenda
18641	Brenda
167770	Brenda
145048	Brenda
ESCITALOPRAM	DailyMed
50302225	BindingDB
ESCITALOPRAM OXALATE	rxnorm
ESCITALOPRAM	rxnorm
ESCITALOPRAM OXALATE	clinicaltrials
CIPRALEX	clinicaltrials
LU 26-054-0	clinicaltrials
LU-26-054-0	clinicaltrials
LEXAPRO	clinicaltrials
HY-14258	MedChemExpress
ESCITALOPRAM	clinicaltrials
68P	PDBe
DTXSID8048440	EPA CompTox Dashboard
1053	DrugCentral
7177	Guide to Pharmacology
J819.065H	Nikkaji
LEXAPRO	rxnorm
PA10074	PharmGKB
DB01175	DrugBank
CHEMBL1508	ChEMBL
36791	ChEBI
The data in this table is sourced from UniChem at EBI.