Dataset

Denatonium

This MassBank record with Accession MSBNK-Athens_Univ-AU287606 contains the MS2 mass spectrum of Denatonium with the InChIkey ZFQMTVNLDNXRNQ-UHFFFAOYSA-O.

Chemical Info

InChI	InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1
SMILES	CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1
InChI Key	ZFQMTVNLDNXRNQ-UHFFFAOYSA-O
Molecular Formula	[C21H29N2O]+
Exact Mass	325.228 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU287606
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T10:07:21.876604
MetadataModified	2025-02-08T19:11:22.784494
MetadataPublished	2019-05-31

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
WK3	PDBe
47324-98-1	ACToR
LSM-6581	LINCS
4IK22DF4OU	FDA SRS
DENATONIUM	clinicaltrials
PD013263	ProbesDrugs
SCHEMBL155674	SureChEMBL
20208518	NMRShiftDB
15488	PubChem
CHEMBL1738972	ChEMBL
BITREX	clinicaltrials
95255	ChEBI
ZINC000001601437	ZINC
J81.984K	Nikkaji
DB18588	DrugBank
DENATONIUM	rxnorm
DTXSID9043770	EPA CompTox Dashboard
DENATONIUM BENZOATE	clinicaltrials
MCULE-9057328681	Mcule
DENATONIUM BENZOATE	rxnorm
The data in this table is sourced from UniChem at EBI.