Dataset

Cetirizine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-UF411001 contains the MS2 mass spectrum of Cetirizine with the InChIkey ZKLPARSLTMPFCP-UHFFFAOYSA-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)
SMILES OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
InChI Key ZKLPARSLTMPFCP-UHFFFAOYSA-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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UFZ-UF411001
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MetadataPublished 2017-01-05
Related Molecule
  • 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00341 drugbank
    CHEBI:3561 chebi
    CHEMBL1000 chembl
    4176 surechembl
    2678 pubchem
    1214 gtopdb
    1215 gtopdb
    1222 gtopdb
    PD003052 probes_and_drugs
    243374 brenda
    YO7261ME24 fdasrs
    HMDB0005032 hmdb
    Molport-002-506-309 molport
    581 drugcentral
    22890 bindingdb
    The data in this table is sourced from UniChem at EBI.