Dataset

Cetirizine N-Oxide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU212502 contains the MS2 mass spectrum of Cetirizine N-Oxide with the InChIkey IVDOUUOLLFEMJQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
SMILES OC(=O)COCC[N+]1([O-])CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
InChI Key IVDOUUOLLFEMJQ-UHFFFAOYSA-N
Molecular Formula C21H25ClN2O4
Exact Mass 404.150 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU212502
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MetadataPublished 2015-12-04
Related Molecule
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    Measurement Technique liquid chromatography-mass spectrometry
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    Data-Source Molecule ID Data-Source
    45038602 PubChem
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    DTXSID90891484 EPA CompTox Dashboard
    CB12508194 ChemicalBook
    189518 ChEBI
    17402762 eMolecules
    PD166129 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.