ACCESSION: MSBNK-BAFG-CSL23110948
RECORD_TITLE: (Vinylbenzyl)trimethyl ammonium; LC-ESI-QTOF; MS2; 100 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$NAME: (Vinylbenzyl)trimethyl ammonium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₂H₁₈N⁺
CH$EXACT_MASS: 176.1434
CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C
CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1
CH$LINK: CAS 46231-82-7
CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 5.404 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 176.1434
MS$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$SPLASH: splash10-014i-9100000000-3c317f3ee5e695f16798
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  42.0435 10.3 85
  58.0694 15 124
  60.0035 9.5 78
  65.0423 120.8 999
  73.01 10.7 88
  74.0172 68.5 566
  75.0249 22.8 188
  76.033 13.4 110
  77.0406 13.2 109
  86.015 17 140
  89.0389 65.6 542
  91.0541 30.3 250
  115.0536 53.5 442
//