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MassBank Record: TUE00283

Denatonium; LC-ESI-QTOF; MS2; CE: 40.0V; [M]+

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

ACCESSION: TUE00283
RECORD_TITLE: Denatonium; LC-ESI-QTOF; MS2; CE: 40.0V; [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 (Level 1)

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$LINK: CHEMSPIDER 14735
CH$LINK: COMPTOX DTXSID9043770
CH$LINK: PUBCHEM CID:15488

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 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$SPLASH: splash10-0006-9000000000-bbc8f4a7e883162bf1b4
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  56.0494 14103 73
  58.0653 14787 77
  65.0388 8847 46
  84.0808 53466 278
  86.0966 92516 481
  91.0544 192057 999
  148.1122 1282 7
//

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