ACCESSION: MSBNK-UFZ-WANA0052155BE0PH
RECORD_TITLE: N,N-Dimethyldodecylamine 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$NAME: N,N-Dimethyldodecylamine N-oxide
CH$NAME: Lauramine oxide
CH$NAME: N,N-dimethyldodecan-1-amine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₃₁NO
CH$EXACT_MASS: 229.240564612
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245
AC$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 10.778 min

MS$FOCUSED_ION: BASE_PEAK 230.2483
MS$FOCUSED_ION: PRECURSOR_M/Z 230.2478
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24360780
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$SPLASH: splash10-03e9-9050000000-0180619b23e349327f08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0696 C4H9+ 1 57.0699 -4.52
  62.0598 C2H8NO+ 1 62.06 -4.12
  71.0853 C5H11+ 1 71.0855 -2.77
  72.0807 C4H10N+ 1 72.0808 -1.05
  85.1011 C6H13+ 1 85.1012 -0.74
  212.2371 C14H30N+ 1 212.2373 -0.65
  230.2477 C14H32NO+ 1 230.2478 -0.74
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0696 119081.8 682
  62.0598 174396.7 999
  71.0853 56673.8 324
  72.0807 2622.3 15
  85.1011 18325.4 104
  212.2371 96773.2 554
  230.2477 142510.2 816
//