ACCESSION: MSBNK-BAFG-CSL23110941
RECORD_TITLE: (Vinylbenzyl)trimethyl ammonium; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-014i-9600000000-ee85e17079599fe17653
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0428 416.1 696
  75.0251 36.1 60
  77.0408 86.7 145
  78.0486 64.6 108
  89.039 208 348
  91.0549 530.3 887
  102.0464 118.3 198
  115.0542 596.7 999
  116.0617 119.2 199
  117.0696 164.7 275
//