Dataset

Ketoconazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU269705 contains the MS2 mass spectrum of Ketoconazole with the InChIkey XMAYWYJOQHXEEK-OZXSUGGESA-N.

Chemical Information

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/t23-,26-/m0/s1
SMILES CC(=O)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
InChI Key XMAYWYJOQHXEEK-OZXSUGGESA-N
Molecular Formula C26H28Cl2N4O4
Exact Mass 530.149 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-Athens_Univ-AU269705
Version
Author
Maintainer
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MetadataPublished 2019-05-30
Related Molecule
  • 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    229553 Brenda
    48336 Rhea
    HY-B0105A MedChemExpress
    229554 Brenda
    DTXSID7029879 EPA CompTox Dashboard
    8610 BindingDB
    ZINC000000643138 ZINC
    J301.871G Nikkaji
    ETEXAC CCDC
    60666 BindingDB
    ketoconazole Atlas
    SAM001246983 NIH Clinical Collection
    CHEMBL75 ChEMBL
    KKK PDBe
    48336 ChEBI
    456201 PubChem
    PD002698 ProbesDrugs
    LSM-5430 LINCS
    15920168 PubChem: Thomson Pharma
    Ketoconazole Selleck
    14836683 PubChem: Thomson Pharma
    65277-42-1 ACToR
    30100403 eMolecules
    539792 eMolecules
    30512844 eMolecules
    11733 Brenda
    483 Brenda
    69471 Brenda
    106354 Brenda
    106355 Brenda
    CB9146879 ChemicalBook
    SCHEMBL8407 SureChEMBL
    MCULE-2726394491 Mcule
    The data in this table is sourced from UniChem at EBI.