ACCESSION: MSBNK-BAFG-CSL231109115
RECORD_TITLE: (1-(3,4-Dimethoxybenzoyl)-undecyl)-trimethyl-ammonium; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00or-9300000000-fdd203fc2f5a434fabbd
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  44.0578 7.1 85
  51.0285 11 132
  58.0694 7.5 90
  60.0846 10.3 124
  65.0421 17.1 206
  66.0499 35.4 427
  77.0412 82.8 999
  79.0558 13.9 167
  92.0256 18.1 218
  94.041 15.2 183
  105.0325 4.9 59
  107.0121 17.6 212
  107.0486 13.4 161
  121.0277 27.8 335
  122.0356 8.1 97
  135.0427 6.2 74
//