ACCESSION: MSBNK-UFZ-WANA4107155BE0PH
RECORD_TITLE: N,N-Dimethyltetradecylamine-N-oxide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-08fr-9030000000-bc2b6df3d4c23f03f1c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0696 C4H9+ 1 57.0699 -4.79
  62.0597 C2H8NO+ 1 62.06 -4.86
  69.0696 C5H9+ 1 69.0699 -4.28
  71.0853 C5H11+ 1 71.0855 -3.19
  83.0852 C6H11+ 1 83.0855 -3.45
  85.1011 C6H13+ 1 85.1012 -1.37
  100.1119 C6H14N+ 1 100.1121 -2.03
  114.1276 C7H16N+ 1 114.1277 -0.78
  226.2535 C15H32N+ 1 226.2529 2.42
  240.2684 C16H34N+ 1 240.2686 -0.8
  258.279 C16H36NO+ 1 258.2791 -0.7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0696 154088.7 592
  62.0597 259650.7 999
  69.0696 6464 24
  71.0853 85184.6 327
  83.0852 4034.4 15
  85.1011 28178.5 108
  100.1119 3984 15
  114.1276 5795.7 22
  226.2535 3569.8 13
  240.2684 118214.9 454
  258.279 101763.5 391
//