ACCESSION: MSBNK-Athens_Univ-AU283902
RECORD_TITLE: N,N-Dimethyldodecylamine N-oxide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 11.092 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$FOCUSED_ION: BASE_PEAK 230.2474
MS$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$SPLASH: splash10-001i-0090000000-e0e7b036e7707e6f81f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  212.2363 C14H30N+ 1 212.2373 -4.63
  213.24 C13[13]CH30N+ 1 213.2412 -5.61
  230.2471 C14H32NO+ 1 230.2478 -3.12
  231.2504 C13[13]CH32NO+ 1 231.2517 -5.76
  232.2532 C12[13]C2H32NO+ 1 232.2551 -7.99
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  212.2363 144776 79
  213.24 23456 12
  230.2471 1808540 999
  231.2504 175500 96
  232.2532 16168 8
//