Dataset

Cetirizine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU212403 contains the MS2 mass spectrum of Cetirizine with the InChIkey ZKLPARSLTMPFCP-OAQYLSRUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1
SMILES N1([C@@H](c2ccc(Cl)cc2)c2ccccc2)CCN(CCOCC(O)=O)CC1
InChI Key ZKLPARSLTMPFCP-OAQYLSRUSA-N
Molecular Formula C21H25ClN2O3
Exact Mass 388.155 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-AU212403
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MetadataPublished 2015-12-04
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    1549000 PubChem
    PD003122 ProbesDrugs
    6U5EA9RT2O FDA SRS
    14927596 PubChem: Thomson Pharma
    130018-77-8 ACToR
    SCHEMBL4914 SureChEMBL
    LSM-5412 LINCS
    31225141 eMolecules
    CB5712207 ChemicalBook
    ZINC000019364230 ZINC
    levocetirizine DailyMed
    HMDB0240226 Human Metabolome Database
    28145931 PubChem
    MCULE-5295925191 Mcule
    LEVOCETIRIZINE DailyMed
    85030 BindingDB
    XYZAL rxnorm
    LEVOCETIRIZINE rxnorm
    UCB-28556 clinicaltrials
    XYZAL clinicaltrials
    CETIRIZINE (R)-FORM DIHYDROCHLORIDE clinicaltrials
    LEVOCETIRIZINE clinicaltrials
    LEVOCETIRIZINE DIHYDROCHLORIDE clinicaltrials
    LEVOCETIRIZINE HYDROCHLORIDE clinicaltrials
    HY-B0814 MedChemExpress
    DB06282 DrugBank
    LCR PDBe
    94559 ChEBI
    DTXSID60156294 EPA CompTox Dashboard
    1566 DrugCentral
    J1.370.778B Nikkaji
    LEVOCETIRIZINE DIHYDROCHLORIDE rxnorm
    1214 Guide to Pharmacology
    CHEMBL1201191 ChEMBL
    SAM001246575 NIH Clinical Collection
    The data in this table is sourced from UniChem at EBI.