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MassBank Record: MSBNK-BAFG-CSL231109640

Benzyl-tributylammonium; LC-ESI-QTOF; MS2; 50 V

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

ACCESSION: MSBNK-BAFG-CSL231109640
RECORD_TITLE: Benzyl-tributylammonium; LC-ESI-QTOF; MS2; 50 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$NAME: Benzyl-tributylammonium
CH$COMPOUND_CLASS:
CH$FORMULA: C19H34N+
CH$EXACT_MASS: 276.2686
CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1
CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1
CH$LINK: CAS 54225-72-8
CH$LINK: INCHIKEY QSRFYFHZPSGRQX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 9.126 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$SPLASH: splash10-0f6x-8900000000-253b8cad35eb803c9e6d
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0747 9.1 54
  58.0711 70.1 422
  65.0422 11.7 70
  91.0561 153.6 926
  100.1135 165.7 999
  128.1436 10.5 63
  142.1594 72.1 434
  184.2059 9.5 57
//

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