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MassBank Record: MSBNK-LCSB-LU068404

N,N-Dimethyldecylamine oxide; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU068404
RECORD_TITLE: N,N-Dimethyldecylamine oxide; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 8543
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8542
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 60492254.9375
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$SPLASH: splash10-0a4i-9000000000-e563f25c0b589dbdb396
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.2
  55.0542 C4H7+ 1 55.0542 -0.18
  56.0496 C3H6N+ 1 56.0495 2.28
  57.0699 C4H9+ 1 57.0699 0.81
  58.0651 C3H8N+ 1 58.0651 0.02
  62.06 C2H8NO+ 1 62.06 0.11
  69.0698 C5H9+ 1 69.0699 -0.44
  71.0855 C5H11+ 1 71.0855 0.06
  72.0808 C4H10N+ 1 72.0808 0.07
  85.1012 C6H13+ 1 85.1012 0.18
  114.1279 C7H16N+ 1 114.1277 1.46
  184.2061 C12H26N+ 1 184.206 0.68
  202.2166 C12H28NO+ 1 202.2165 0.22
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0022 133036.2 5
  55.0542 79693.7 3
  56.0496 63961.6 2
  57.0699 2259840.8 85
  58.0651 26375778 999
  62.06 2117744 80
  69.0698 43933 1
  71.0855 465449.2 17
  72.0808 35718.8 1
  85.1012 225565.5 8
  114.1279 26565.4 1
  184.2061 446628.8 16
  202.2166 290638.8 11
//

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