MassBank Record: MSBNK-BAFG-CSL2311091
ACCESSION: MSBNK-BAFG-CSL2311091
RECORD_TITLE: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium; LC-ESI-QTOF; MS2; 110 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$NAME: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C30H63N2O+
CH$EXACT_MASS: 467.4935
CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC
CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1
CH$LINK: CAS
114622-57-0
CH$LINK: INCHIKEY
FFBIRENCNBBTSF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 15.384 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 467.4935
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: splash10-052g-9000000000-57b036757b359619d355
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
44.0579 9.1 999
55.0603 2 219
57.0748 6.7 735
67.0579 1.4 153
71.09 0.6 65
79.0556 0.6 65
85.0544 2.6 285
95.0859 0.6 65
98.0601 8.1 889
226.2166 0.8 87
//