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MassBank Record: MSBNK-BAFG-CSL231109455

Benzyl-dimethyl-decylammonium; LC-ESI-QTOF; MS2; 30 V

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

ACCESSION: MSBNK-BAFG-CSL231109455
RECORD_TITLE: Benzyl-dimethyl-decylammonium; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Benzyl-dimethyl-decylammonium
CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
CH$FORMULA: C19H34N+
CH$EXACT_MASS: 276.2686
CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1
CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1
CH$LINK: CAS 48185-25-7
CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.366 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 276.2686
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0036-9450000000-bdcd691be3b106e4a4f3
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  58.0719 97.8 212
  91.0566 459.1 999
  184.2069 299.1 650
  276.2695 331.7 721
//

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