MassBank Record: TUE00853



 Denatonium_TP222; LC-ESI-QTOF; MS2; CE: 40.0V; [M]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00853
RECORD_TITLE: Denatonium_TP222; LC-ESI-QTOF; MS2; CE: 40.0V; [M]+
DATE: 2019.01.15
AUTHORS: Lege SEnvironmental Analytical Chemistry (EAC), University of Tuebingen, Zwiener CEnvironmental Analytical Chemistry (EAC), University of Tuebingen, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE reference standard

CH$NAME: Denatonium_TP222 CH$NAME: 2-(benzyldiethylammonio)acetate CH$COMPOUND_CLASS: N/A CH$FORMULA: [C13H20NO2]+ CH$EXACT_MASS: 222.14940 CH$SMILES: CC[N+](CC)(CC(O)=O)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C13H19NO2/c1-3-14(4-2,11-13(15)16)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/p+1 CH$LINK: INCHIKEY FCPJMWRSLGIKTQ-UHFFFAOYSA-O
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V AC$MASS_SPECTROMETRY: RESOLUTION 13000 (m/z 118) - 26000 (m/z 922) AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
MS$FOCUSED_ION: PRECURSOR_M/Z 222.14885 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50 MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-0006-9000000000-1b4e17d869b1570fd02f PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 56.0488 6183 39 58.0648 2150 14 65.0383 26091 165 91.0540 158232 999 //