ACCESSION: MSBNK-BAFG-CSL231109128
RECORD_TITLE: (1-(3,4-Dimethoxybenzoyl)-undecyl)-trimethyl-ammonium; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-9400000000-44c65f60b86370a8c3cd
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0289 7.3 80
  58.0703 8.3 91
  60.0852 11.2 123
  65.0421 12.2 134
  66.0509 38.3 423
  77.0416 90.3 999
  79.0566 19.4 214
  91.054 5.3 58
  92.0263 16.6 183
  94.0419 24.8 274
  105.0327 6.6 73
  107.0129 13.2 146
  107.0487 15.8 174
  121.0285 27.1 299
  122.0362 17.1 189
  135.043 6.5 71
  137.0591 7.9 87
  151.0747 4.8 53
  165.0548 7.8 86
//