MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Athens_Univ-AU287604

Denatonium; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU287604
RECORD_TITLE: Denatonium; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2876

CH$NAME: Denatonium
CH$NAME: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H29N2O+
CH$EXACT_MASS: 325.2279885
CH$SMILES: CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1
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: CAS 47324-98-1
CH$LINK: CHEBI 95255
CH$LINK: PUBCHEM CID:15488
CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O
CH$LINK: CHEMSPIDER 14735
CH$LINK: COMPTOX DTXSID9043770

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.300 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 297.0818
MS$FOCUSED_ION: PRECURSOR_M/Z 326.2353
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0019-0980000000-b0cc0b2f8d70c638ff95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  186.2201 C12H28N+ 1 186.2216 -8.25
  225.0411 C16H5N2+ 1 225.0447 -15.95
  283.0316 C21H3N2+ 1 283.0291 8.89
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  186.2201 1216 999
  225.0411 444 364
  283.0316 712 584
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo