ACCESSION: MSBNK-UFZ-WANA410713D9F1PH
RECORD_TITLE: N,N-Dimethyltetradecylamine-N-oxide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: N,N-Dimethyltetradecylamine-N-oxide
CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide
CH$NAME: N,N-dimethyltetradecan-1-amine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₃₅NO
CH$EXACT_MASS: 257.27186474
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.745 min

MS$FOCUSED_ION: BASE_PEAK 258.2795
MS$FOCUSED_ION: PRECURSOR_M/Z 258.2791
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 61812228
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0a4i-4090000000-8d03bdc3ea37b29c1942
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0696 C4H9+ 1 57.0699 -4.92
  62.0597 C2H8NO+ 1 62.06 -4.74
  69.0696 C5H9+ 1 69.0699 -3.94
  71.0853 C5H11+ 1 71.0855 -3.19
  83.0854 C6H11+ 1 83.0855 -1.61
  85.101 C6H13+ 1 85.1012 -1.64
  97.1008 C7H13+ 1 97.1012 -4.05
  100.1119 C6H14N+ 1 100.1121 -2.03
  114.1277 C7H16N+ 1 114.1277 0.15
  240.2684 C16H34N+ 1 240.2686 -0.86
  258.2789 C16H36NO+ 1 258.2791 -0.93
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0696 305535.2 149
  62.0597 718895.8 352
  69.0696 11917.7 5
  71.0853 183150.7 89
  83.0854 15234 7
  85.101 102118.5 50
  97.1008 7364.2 3
  100.1119 8599.2 4
  114.1277 8545.5 4
  240.2684 566834.9 278
  258.2789 2036499.6 999
//