ACCESSION: MSBNK-BAFG-CSL231109175
RECORD_TITLE: N-benzyl-N,N-diethyl-2-propen-1-aminium; 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$NAME: N-benzyl-N,N-diethyl-2-propen-1-aminium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₄H₂₂N⁺
CH$EXACT_MASS: 204.1747
CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC
CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1
CH$LINK: CAS 62076-98-6
CH$LINK: INCHIKEY MLOZIWKXHDXCDW-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 5.349 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 204.1747
MS$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$SPLASH: splash10-03dm-8910000000-e34a50e88adfdcb2065f
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0429 205.2 286
  70.0687 64.4 90
  86.0974 68 95
  91.0553 700.6 979
  98.0965 550.1 769
  105.07 54.8 76
  112.1118 714.6 999
  131.0848 93.4 130
  148.1116 364.8 509
  162.1273 436.1 609
  204.1743 256.7 358
//