ACCESSION: MSBNK-Athens_Univ-AU283903
RECORD_TITLE: N,N-Dimethyldodecylamine N-oxide; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.142 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$FOCUSED_ION: BASE_PEAK 230.2475
MS$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$SPLASH: splash10-03di-0090000000-726878c1c273e2c95e55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.1263 C7H16N+ 1 114.1277 -12.85
  128.1429 C8H18N+ 1 128.1434 -3.65
  142.1587 C9H20N+ 1 142.159 -2.21
  156.1735 C10H22N+ 1 156.1747 -7.78
  170.1876 C11H24N+ 1 170.1903 -16.23
  184.2036 C12H26N+ 1 184.206 -12.96
  198.2201 C13H28N+ 1 198.2216 -7.45
  212.2361 C14H30N+ 1 212.2373 -5.73
  213.2397 C13[13]CH30N+ 1 213.2412 -6.97
  214.2423 C12[13]C2H30N+ 1 214.2445 -10.34
  230.2468 C14H32NO+ 1 230.2478 -4.38
  231.2504 C13[13]CH32NO+ 1 231.2517 -5.88
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  114.1263 364 10
  128.1429 1168 33
  142.1587 948 26
  156.1735 592 16
  170.1876 680 19
  184.2036 380 10
  198.2201 2272 64
  212.2361 35100 999
  213.2397 5596 159
  214.2423 544 15
  230.2468 20008 569
  231.2504 3120 88
//