Dataset

Simeconazole

This MassBank record with Accession MSBNK-Waters-WA000073 contains the MS2 mass spectrum of Simeconazole with the InChIkey YABFPHSQTSFWQB-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3
SMILES Fc(c2)ccc(c2)C(O)(Cn(c1)ncn1)C[Si](C)(C)C
InChI Key YABFPHSQTSFWQB-UHFFFAOYSA-N
Molecular Formula C14H20FN3OSi
Exact Mass 293.136 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000073
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:48:07.581857
MetadataModified 2024-01-11T22:48:07.739838
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C18544 KEGG Ligand
36772393 eMolecules
10085783 PubChem
15072430 PubChem: Thomson Pharma
149508-90-7 ACToR
J1.086.035K Nikkaji
83996 ChEBI
CHEMBL2252186 ChEMBL
SCHEMBL21670 SureChEMBL
DTXSID8057980 EPA CompTox Dashboard
CB2751120 ChemicalBook
S74F9FQA9F FDA SRS
The data in this table is sourced from UniChem at EBI.