MassBank Record: AU285204

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N,N-Dimethyltetradecylamine-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: AU285204
RECORD_TITLE: N,N-Dimethyltetradecylamine-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 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: 257.27186469999998053026502020657062530517578125
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: CHEMSPIDER 17695
CH$LINK: COMPTOX DTXSID2029660
CH$LINK: INCHIKEY ONHFWHCMZAJCFB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:18739

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 12.531 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$FOCUSED_ION: BASE_PEAK 258.2796
MS$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$SPLASH: splash10-0006-0290000000-42a223a613cea166d0f1
PK$ANNOTATION: 128.1422 C8H18N+ 1 128.1434 -9.23
  142.1596 C9H20N+ 1 142.159 4.23
  156.1721 C10H22N+ 1 156.1747 -16.29
  170.1903 C11H24N+ 1 170.1903 0.14
  184.2045 C12H26N+ 1 184.206 -7.94
  226.2523 C15H32N+ 1 226.2529 -2.94
  240.268 C16H34N+ 1 240.2686 -2.45
  241.2715 C15[13]CH34N+ 1 241.2725 -4.21
  258.2794 C16H36NO+ 1 258.2791 1.07
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  128.1422 536 57
  142.1596 624 66
  156.1721 624 66
  170.1903 672 71
  184.2045 508 54
  226.2523 872 93
  240.268 9332 999
  241.2715 1588 169
  258.2794 456 48
//