Dataset

Fluconazole

This MassBank record with Accession MSBNK-Athens_Univ-AU235201 contains the MS2 mass spectrum of Fluconazole with the InChIkey RFHAOTPXVQNOHP-UHFFFAOYSA-N.

Chemical Info

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-AU235201
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:41:26.070133
MetadataModified 2025-02-08T19:11:37.367838
MetadataPublished 2019-05-30
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
14849790 PubChem: Thomson Pharma
3365 PubChem
PD000782 ProbesDrugs
8VZV102JFY FDA SRS
SCHEMBL3151 SureChEMBL
86386-73-4 ACToR
PA449653 PharmGKB
Fluconazole Selleck
LSM-2106 LINCS
877450 eMolecules
49056 Brenda
1579 Brenda
HMDB0014342 Human Metabolome Database
127066 Brenda
CB3740293 ChemicalBook
fluconazole DailyMed
46081 ChEBI
MCULE-8641424658 Mcule
DIFLUCAN rxnorm
FLUCONAZOLE DailyMed
IVUQOF CCDC
J23.677B Nikkaji
20246881 NMRShiftDB
ZINC000000004009 ZINC
1187 DrugCentral
DTXSID3020627 EPA CompTox Dashboard
HY-B0101 MedChemExpress
UK-49858 clinicaltrials
UK-49,858 clinicaltrials
DIFLUCAN clinicaltrials
BAYT006267 clinicaltrials
FLUCONAZOLE clinicaltrials
BAYT-006267 clinicaltrials
FLUCONAZOLE rxnorm
46081 Rhea
CB4588407 ChemicalBook
25817 BindingDB
DB00196 DrugBank
TPF PDBe
CHEMBL106 ChEMBL
SAM002589905 NIH Clinical Collection
12013592 PubChem: Drugs of the Future
The data in this table is sourced from UniChem at EBI.