ACCESSION: MSBNK-BAFG-CSL23110927
RECORD_TITLE: Benzyldimethyl(hexadecylcarbamoylmethyl)ammonium; LC-ESI-QTOF; MS2; 130 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$NAME: Benzyldimethyl(hexadecylcarbamoylmethyl)ammonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₇H₄₉N₂O⁺
CH$EXACT_MASS: 417.3839
CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1
CH$LINK: CAS 194874-48-1
CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 14.216 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 417.3839
MS$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$SPLASH: splash10-0006-9000000000-0583d16d20b4d8fc3bd6
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
65.0437 85.1 390
91.0565 217.8 999
//