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MassBank Record: AU283904

N,N-Dimethyldodecylamine N-oxide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU283904
RECORD_TITLE: N,N-Dimethyldodecylamine N-oxide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2839

CH$NAME: N,N-Dimethyldodecylamine N-oxide
CH$NAME: Dodecyldimethylamine oxide
CH$NAME: N,N-dimethyldodecan-1-amine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H31NO
CH$EXACT_MASS: 229.2405646
CH$SMILES: CCCCCCCCCCCC[N+](C)(C)[O-]
CH$IUPAC: InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3
CH$LINK: CAS 1643-20-5
CH$LINK: CHEBI 131762
CH$LINK: PUBCHEM CID:15433
CH$LINK: INCHIKEY SYELZBGXAIXKHU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14688
CH$LINK: COMPTOX DTXSID1020514

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.126 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 230.2478
MS$FOCUSED_ION: PRECURSOR_M/Z 230.2478
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0390000000-1ed7aa8d8979a2966af7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.1426 C8H18N+ 1 128.1434 -5.93
  142.1576 C9H20N+ 1 142.159 -10.15
  156.1727 C10H22N+ 1 156.1747 -12.71
  184.2051 C12H26N+ 1 184.206 -4.91
  198.2198 C13H28N+ 1 198.2216 -9.01
  212.2369 C14H30N+ 1 212.2373 -1.98
  213.2401 C13[13]CH30N+ 1 213.2412 -5.05
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  128.1426 320 68
  142.1576 408 87
  156.1727 372 79
  184.2051 412 88
  198.2198 924 197
  212.2369 4664 999
  213.2401 900 192
//

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