ACCESSION: MSBNK-BAFG-CSL231109121
RECORD_TITLE: (1-(3,4-Dimethoxybenzoyl)-undecyl)-trimethyl-ammonium; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00or-9100000000-897e61ee3cc22140646f
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  44.058 7.7 249
  45.0647 1.7 55
  55.0229 3.2 103
  58.0702 5.7 184
  60.086 4.6 149
  64.0343 5.7 184
  65.043 15 486
  66.0504 12 389
  76.0341 1.9 61
  77.0415 30.8 999
  78.0481 2.1 68
  79.0204 4.4 142
  79.0563 1.9 61
  89.0396 2.4 77
  92.0262 6.8 220
  94.0401 1.6 51
  105.0336 3.2 103
  107.0124 6.1 197
  107.0483 3.2 103
  121.0281 7.1 230
//