MassBank Record: MSBNK-UFZ-WANA005211C9CFPH
ACCESSION: MSBNK-UFZ-WANA005211C9CFPH
RECORD_TITLE: N,N-Dimethyldodecylamine N-oxide; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-001i-0090000000-5ef8c25021799b238851
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0696 C4H9+ 1 57.0699 -4.92
62.0598 C2H8NO+ 1 62.06 -4.43
71.0853 C5H11+ 1 71.0855 -2.66
85.1011 C6H13+ 1 85.1012 -1.46
212.2371 C14H30N+ 1 212.2373 -0.79
230.2477 C14H32NO+ 1 230.2478 -0.81
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
57.0696 68183.1 16
62.0598 229348.1 54
71.0853 37152.9 8
85.1011 15577.7 3
212.2371 279071.2 66
230.2477 4203352 999
//