ACCESSION: MSBNK-BAFG-CSL231109318
RECORD_TITLE: Benzyl-(1-methoxycarbonyl-undecyl)-dimethyl-ammonium; LC-ESI-QTOF; MS2; 150 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$NAME: Benzyl-(1-methoxycarbonyl-undecyl)-dimethyl-ammonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₂H₃₈NO₂⁺
CH$EXACT_MASS: 348.2897
CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1
CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1
CH$LINK: CAS 27587-58-2
CH$LINK: INCHIKEY WHJNEXRQUQOSGB-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 11.242 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 348.2897
MS$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$SPLASH: splash10-00kf-9000000000-d26c453152f0ac4e3877
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
65.0431 55.9 892
91.055 62.6 999
//