Dataset

Citalopram; LC-ESI-Q; MS; POS; 30 V

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

Chemical Information

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-WA000974
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
    • 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.