ACCESSION: MSBNK-BAFG-CSL23110916
RECORD_TITLE: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0a6u-9020000000-3ee125cf181dea535426
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  44.0575 14.5 832
  55.0599 2.2 126
  57.0748 17.4 999
  67.0573 2.2 126
  71.0876 3 172
  79.0591 1 57
  81.0701 2.3 132
  85.0531 3.2 183
  95.0847 1.8 103
  98.0592 6.5 373
  226.2151 16.6 953
//