Dataset

Itraconazole; LC-ESI-QTOF; MS2; 60 V

This MassBank record with Accession MSBNK-BAFG-CSL23111012767 contains the MS2 mass spectrum of Itraconazole with the InChIkey VHVPQPYKVGDNFY-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
SMILES CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
InChI Key VHVPQPYKVGDNFY-UHFFFAOYSA-N
Molecular Formula C35H38Cl2N8O4
Exact Mass 704.239 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL23111012767
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Maintainer
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MetadataPublished 2023-11-10
Related Molecule
  • 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL95627 SureChEMBL
    14051 Brenda
    CB4716071 ChemicalBook
    877460 eMolecules
    3793 PubChem
    LSM-5032 LINCS
    PD002960 ProbesDrugs
    14913179 PubChem: Thomson Pharma
    CHEMBL64391 ChEMBL
    SAM001246679 NIH Clinical Collection
    1513 DrugCentral
    J23.733G Nikkaji
    HMDB0253309 Human Metabolome Database
    ITRACONAZOLE DailyMed
    ONMEL rxnorm
    ITRACONAZOLE rxnorm
    TOLSURA rxnorm
    50011478 BindingDB
    SPORANOX rxnorm
    ORUNGAL clinicaltrials
    R-51211 clinicaltrials
    R 51,211 clinicaltrials
    SPORANOX clinicaltrials
    SEMPERA clinicaltrials
    ITRACONAZOLE clinicaltrials
    ITRIZOLE clinicaltrials
    SCHEMBL16984893 SureChEMBL
    94366 ChEBI
    The data in this table is sourced from UniChem at EBI.