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MassBank Record: LU068405

N,N-Dimethyldecylamine oxide; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU068405
RECORD_TITLE: N,N-Dimethyldecylamine oxide; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 684
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8533
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8531

CH$NAME: N,N-Dimethyldecylamine oxide
CH$NAME: 1-Decanamine, N,N-dimethyl-, N-oxide
CH$NAME: N,N-dimethyldecan-1-amine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H27NO
CH$EXACT_MASS: 201.2093
CH$SMILES: CCCCCCCCCC[N+](C)(C)[O-]
CH$IUPAC: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
CH$LINK: CAS 2605-79-0
CH$LINK: CHEBI 41899
CH$LINK: PUBCHEM CID:62452
CH$LINK: INCHIKEY ZRKZFNZPJKEWPC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56233

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.398 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 202.2165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 58887729.625
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 2.99.2

PK$SPLASH: splash10-0a4i-9000000000-9f70488b2d8ecc1b477c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.23
  53.9975 C2NO+ 1 53.9974 0.5
  55.0542 C4H7+ 1 55.0542 0.03
  56.0495 C3H6N+ 1 56.0495 1.05
  57.0699 C4H9+ 1 57.0699 0.67
  58.0651 C3H8N+ 1 58.0651 0.02
  62.06 C2H8NO+ 1 62.06 0.05
  69.0698 C5H9+ 1 69.0699 -1.54
  71.0855 C5H11+ 1 71.0855 0.28
  72.0807 C4H10N+ 1 72.0808 -1.52
  85.101 C6H13+ 1 85.1012 -2.06
  114.1273 C7H16N+ 1 114.1277 -3.75
  184.2061 C12H26N+ 1 184.206 0.51
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0022 180050.1 7
  53.9975 31216.7 1
  55.0542 87320.9 3
  56.0495 106056.2 4
  57.0699 1789610.9 75
  58.0651 23757248 999
  62.06 1117106.4 46
  69.0698 26550 1
  71.0855 157971.9 6
  72.0807 42201.8 1
  85.101 32259.9 1
  114.1273 28707.5 1
  184.2061 111388.3 4
//

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