Dataset

Ketoconazole

This MassBank record with Accession MSBNK-BAFG-CSL2311108834 contains the MS2 mass spectrum of Ketoconazole with the InChIkey XMAYWYJOQHXEEK-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
SMILES CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
InChI Key XMAYWYJOQHXEEK-UHFFFAOYSA-N
Molecular Formula C26H28Cl2N4O4
Exact Mass 530.149 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL2311108834
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Author
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MetadataCreated 2024-01-11T10:55:49.666077
MetadataModified 2024-01-11T10:55:49.816894
MetadataPublished 2023-11-10
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables