Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU235205 contains the MS2 mass spectrum of Fluconazole with the InChIkey RFHAOTPXVQNOHP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
SMILES OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
InChI Key RFHAOTPXVQNOHP-UHFFFAOYSA-N
Molecular Formula C13H12F2N6O
Exact Mass 306.104 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-AU235205
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Maintainer
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MetadataPublished 2019-05-30
Related Molecule
  • 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00196 drugbank
    CHEBI:46081 chebi
    TPF rcsb_pdb
    CHEMBL106 chembl
    29360276 surechembl
    3151 surechembl
    3365 pubchem
    8VZV102JFY fdasrs
    PD000782 probes_and_drugs
    IVUQOF CCDC
    106065 brenda
    127066 brenda
    1579 brenda
    49056 brenda
    HMDB0014342 hmdb
    Molport-000-883-859 molport
    1187 drugcentral
    25817 bindingdb
    The data in this table is sourced from UniChem at EBI.