Dataset

Citalopram

This MassBank record with Accession MSBNK-Waters-WA000971 contains the MS mass spectrum of Citalopram with the InChIkey WSEQXVZVJXJVFP-FQEVSTJZSA-N.

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000971
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:47:27.038332
MetadataModified 2024-01-11T22:47:27.182653
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
ESCITALOPRAM rxnorm
DTXSID8048440 EPA CompTox Dashboard
HY-14258 MedChemExpress
LU-26-054-0 clinicaltrials
LU 26-054-0 clinicaltrials
68P PDBe
50302225 BindingDB
CIPRALEX clinicaltrials
ESCITALOPRAM OXALATE clinicaltrials
ZINC000003800706 ZINC
1053 DrugCentral
ESCITALOPRAM clinicaltrials
LEXAPRO clinicaltrials
ESCITALOPRAM OXALATE rxnorm
LEXAPRO rxnorm
ESCITALOPRAM DailyMed
HMDB0005028 Human Metabolome Database
167770 Brenda
18641 Brenda
145962 Brenda
145048 Brenda
PA10074 PharmGKB
escitalopram DailyMed
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
J819.065H Nikkaji
7177 Guide to Pharmacology
DB01175 DrugBank
36791 ChEBI
CHEMBL1508 ChEMBL
The data in this table is sourced from UniChem at EBI.