ACCESSION: MSBNK-BAFG-CSL231109124
RECORD_TITLE: (1-(3,4-Dimethoxybenzoyl)-undecyl)-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$NAME: (1-(3,4-Dimethoxybenzoyl)-undecyl)-trimethyl-ammonium
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-00vi-7900000000-93a92b937cbbfd775417
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.0701 7.7 85
  60.0854 16.8 187
  65.0422 7.9 88
  66.05 24.4 272
  77.0416 89.6 999
  79.0561 35.5 395
  91.055 7.7 85
  92.0262 11.3 125
  94.0417 39.1 435
  105.0344 6.7 74
  107.0121 5.2 57
  107.0491 19.6 218
  109.0646 20 222
  121.0281 22.5 250
  122.0362 47.9 534
  135.0441 8.5 94
  137.0597 58.9 656
  151.075 25.5 284
  165.055 83.5 930
//