MassBank Record: MSBNK-BAFG-CSL23111010626
ACCESSION: MSBNK-BAFG-CSL23111010626
RECORD_TITLE: Dihexadecyldimethylammonium; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
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$NAME: Dihexadecyldimethylammonium
CH$COMPOUND_CLASS:
CH$FORMULA: C34H72N+
CH$EXACT_MASS: 494.5659
CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1
CH$LINK: CAS
42187-36-0
CH$LINK: INCHIKEY
SWSFKKWJEHRFFP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 18.376 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 494.5659
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: splash10-0006-0010900000-61a218be155b266432e3
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
270.3142 134.8 221
494.5636 607.6 999
//
system version 2.2.8-SNAPSHOT