ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00282
RECORD_TITLE: Denatonium; LC-ESI-QTOF; MS2; CE: 20.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V
AC$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$SPLASH: splash10-001c-9020000000-afec97e2d8e89ff2ae49
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.0652 2696 14
  84.0808 25992 140
  86.0967 185970 999
  91.0544 110256 592
  112.0756 2528 14
  233.1654 89514 481
  325.2277 19980 107
//