ACCESSION: MSBNK-LCSB-LU030802
RECORD_TITLE: Lauryldiethanolamine; LC-ESI-QFT; MS2; CE: 30; 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 308
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9047
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9045
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Lauryldiethanolamine
CH$NAME: 2-[dodecyl(2-hydroxyethyl)amino]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₃₅NO₂
CH$EXACT_MASS: 273.2668
CH$SMILES: CCCCCCCCCCCCN(CCO)CCO
CH$IUPAC: InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3
CH$LINK: CAS 1541-67-9
CH$LINK: PUBCHEM CID:352309
CH$LINK: INCHIKEY NKFNBVMJTSYZDV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 312822

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.298 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 274.2741
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 42193520.25
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$SPLASH: splash10-00di-0090000000-aac0dcc85e002336c2a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.34
  70.0651 C4H8N+ 1 70.0651 -0.82
  71.0855 C5H11+ 1 71.0855 -0.88
  85.1012 C6H13+ 1 85.1012 -0.31
  88.0757 C4H10NO+ 1 88.0757 0.26
  102.0913 C5H12NO+ 1 102.0913 0.05
  106.0863 C4H12NO2+ 1 106.0863 0.14
  230.2478 C14H32NO+ 1 230.2478 0.04
  256.2635 C16H34NO+ 1 256.2635 0.09
  274.274 C16H36NO2+ 1 274.2741 -0.34
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.0699 149689.1 5
  70.0651 135044.6 4
  71.0855 105951.3 3
  85.1012 59975.5 2
  88.0757 608112.4 22
  102.0913 171371.9 6
  106.0863 834549.9 30
  230.2478 85953.4 3
  256.2635 1013786.1 37
  274.274 27256666 999
//