ACCESSION: MSBNK-Athens_Univ-AU285203
RECORD_TITLE: N,N-Dimethyltetradecylamine-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 2852

CH$NAME: N,N-Dimethyltetradecylamine-N-oxide
CH$NAME: Myristamine oxide
CH$NAME: N,N-dimethyltetradecan-1-amine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₃₅NO
CH$EXACT_MASS: 257.2718647
CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)[O-]
CH$IUPAC: InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3
CH$LINK: CAS 3332-27-2
CH$LINK: PUBCHEM CID:18739
CH$LINK: INCHIKEY ONHFWHCMZAJCFB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17695
CH$LINK: COMPTOX DTXSID2029660

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 12.547 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$FOCUSED_ION: BASE_PEAK 258.2791
MS$FOCUSED_ION: PRECURSOR_M/Z 258.2791
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$SPLASH: splash10-052f-0090000000-677c66e78f8038ac1de9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.1426 C8H18N+ 1 128.1434 -5.71
  142.1578 C9H20N+ 1 142.159 -8.66
  156.1736 C10H22N+ 1 156.1747 -6.95
  170.1884 C11H24N+ 1 170.1903 -11.3
  184.2032 C12H26N+ 1 184.206 -14.81
  198.2197 C13H28N+ 1 198.2216 -9.52
  212.2369 C14H30N+ 1 212.2373 -1.83
  226.2515 C15H32N+ 1 226.2529 -6.16
  227.0381 C16H5NO+ 1 227.0366 6.78
  240.2678 C16H34N+ 1 240.2686 -3.08
  241.2716 C15[13]CH34N+ 1 241.2725 -3.82
  242.2735 C14[13]C2H34N+ 1 242.2758 -9.73
  258.2786 C16H36NO+ 1 258.2791 -2.06
  259.2817 C15[13]CH36NO+ 1 259.283 -5.33
  260.2852 C14[13]C2H36NO+ 1 260.2864 -4.72
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  128.1426 1220 17
  142.1578 1820 26
  156.1736 1100 16
  170.1884 976 14
  184.2032 1028 15
  198.2197 576 8
  212.2369 584 8
  226.2515 2380 34
  227.0381 364 5
  240.2678 68184 999
  241.2716 9040 132
  242.2735 1272 18
  258.2786 61972 907
  259.2817 12088 177
  260.2852 884 12
//