MassBank Record: MSBNK-BAFG-CSL23110940
ACCESSION: MSBNK-BAFG-CSL23110940
RECORD_TITLE: (Vinylbenzyl)trimethyl ammonium; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-014l-9400000000-4d3b3ce7a623e773a21f
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
65.0428 415.6 798
74.0177 31 59
75.025 39.7 76
76.0329 39.8 76
77.0409 67 128
78.0485 54.6 104
89.039 277.4 533
91.0548 507 974
102.0464 90.9 174
115.054 519.9 999
116.062 37.2 71
117.0698 26.1 50
//
system version 2.2.6-SNAPSHOT