ACCESSION: MSBNK-LCSB-LU068403
RECORD_TITLE: N,N-Dimethyldecylamine oxide; LC-ESI-QFT; MS2; CE: 45; 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 8584
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8583
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 63584652.1875
MS$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$SPLASH: splash10-0a4i-9010000000-f4cf5a40dd33cbd10380
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.13
55.0542 C4H7+ 1 55.0542 -0.25
56.0495 C3H6N+ 1 56.0495 0.37
57.0699 C4H9+ 1 57.0699 0.67
58.0651 C3H8N+ 1 58.0651 -0.05
62.06 C2H8NO+ 1 62.06 0.11
69.0698 C5H9+ 1 69.0699 -0.66
71.0855 C5H11+ 1 71.0855 -0.37
72.0808 C4H10N+ 1 72.0808 0.39
83.0855 C6H11+ 1 83.0855 -0.25
85.1012 C6H13+ 1 85.1012 0.27
97.1012 C7H13+ 1 97.1012 0.37
184.206 C12H26N+ 1 184.206 0.35
185.2138 C12H27N+ 1 185.2138 -0.13
202.2166 C12H28NO+ 1 202.2165 0.22
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
53.0022 54661 2
55.0542 58638 2
56.0495 47154.9 1
57.0699 1748909.5 66
58.0651 26440896 999
62.06 3333259.5 125
69.0698 51249.4 1
71.0855 752420.1 28
72.0808 34702.7 1
83.0855 59157.2 2
85.1012 629462.8 23
97.1012 30642.9 1
184.206 1374098.2 51
185.2138 62258.6 2
202.2166 5881517 222
//
