ACCESSION: MSBNK-BAFG-CSL231109123
RECORD_TITLE: (1-(3,4-Dimethoxybenzoyl)-undecyl)-trimethyl-ammonium; LC-ESI-QTOF; MS2; 110 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$NAME: (1-(3,4-Dimethoxybenzoyl)-undecyl)-trimethyl-ammonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₃H₄₀NO₃⁺
CH$EXACT_MASS: 378.3003
CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C
CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1
CH$LINK: CAS 63829-08-3
CH$LINK: INCHIKEY WSBIWGAVHRAABE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 10.896 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 378.3003
MS$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$SPLASH: splash10-00or-9300000000-999988e5f241d5c5c222
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  44.0575 5.6 89
  58.07 8.7 139
  60.085 6.3 100
  64.0336 5.3 84
  65.0426 17.6 281
  66.0504 26.9 429
  77.0417 62.5 999
  78.0475 3.3 52
  79.0193 4.2 67
  79.0554 9.7 155
  92.0267 15.9 254
  94.0422 8.2 131
  105.0329 5.7 91
  107.0129 14 223
  107.0491 10.9 174
  121.0287 20.6 329
  122.0358 4.4 70
  135.0446 3.3 52
//