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MassBank Record: TUE00852

Denatonium_TP222; LC-ESI-QTOF; MS2; CE: 20.0V; [M]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TUE00852
RECORD_TITLE: Denatonium_TP222; LC-ESI-QTOF; MS2; CE: 20.0V; [M]+
DATE: 2019.01.15
AUTHORS: Lege S, Zwiener C, 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 (Level 1)

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
CH$LINK: PUBCHEM CID:137628373

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V
AC$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$SPLASH: splash10-0006-9000000000-3445dff68aa49623c323
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  58.0647 4225 22
  65.0383 2927 15
  91.0541 192945 999
  130.0859 16855 87
//

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