MassBank Record: TUE00281



 Denatonium; LC-ESI-QTOF; MS2; CE: 10.0V; [M]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00281
RECORD_TITLE: Denatonium; LC-ESI-QTOF; MS2; CE: 10.0V; [M]+
DATE: 2016.10.03
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC-BY
COPYRIGHT: Copyright (C) 2016, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE reference standard

CH$NAME: Denatonium CH$NAME: N-Benzyl-2-[(2,6-dimethylphenyl)amino]-N,N-diethyl-2-oxoethanaminium CH$COMPOUND_CLASS: N/A CH$FORMULA: C21H29N2O CH$EXACT_MASS: 325.22799 CH$SMILES: CC[N+](CC)(Cc1ccccc1)CC(=O)Nc2c(cccc2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O CH$LINK: CHEMSPIDER 14735
AC$INSTRUMENT: 6550 QTOF (Agilent Technologies) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0V AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000) AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection AC$CHROMATOGRAPHY: SOLVENT A SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
MS$FOCUSED_ION: PRECURSOR_M/Z 325.22744 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50 MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-004i-2019000000-0b98b3083b5af6181d29 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 86.0966 69909 212 91.0543 20726 63 233.1652 49958 151 325.2280 329543 999 //