MassBank Record: MSBNK-BAFG-CSL23110944
ACCESSION: MSBNK-BAFG-CSL23110944
RECORD_TITLE: (Vinylbenzyl)trimethyl ammonium; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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-9300000000-b1ebbd7f68e6ba661337
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
58.0697 21.8 55
65.0424 383.7 980
74.0173 49.8 127
75.0247 42.5 108
76.0326 39 99
77.0405 45 115
78.0481 33.4 85
89.0387 199.6 510
91.0542 336.1 858
102.0464 44.8 114
115.0533 390.9 999
//