Dataset

Triticonazole

This MassBank record with Accession MSBNK-Waters-WA000105 contains the MS2 mass spectrum of Triticonazole with the InChIkey PPDBOQMNKNNODG-NTEUORMPSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+
SMILES Clc(c3)ccc(c3)C=C(C1)C(O)(Cn(c2)ncn2)C(C)(C)C1
InChI Key PPDBOQMNKNNODG-NTEUORMPSA-N
Molecular Formula C17H20ClN3O
Exact Mass 317.129 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-WA000105
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:47:19.147298
MetadataModified 2024-01-11T22:47:19.302378
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
6537961 PubChem
84005 ChEBI
CHEMBL3188632 ChEMBL
J719.916C Nikkaji
C2O101E6G4 FDA SRS
17498279 eMolecules
16304007 PubChem: Thomson Pharma
SCHEMBL24515 SureChEMBL
CB2440163 ChemicalBook
J3.595.725A Nikkaji
The data in this table is sourced from UniChem at EBI.