ACCESSION: MSBNK-UFZ-UP000059
RECORD_TITLE: N-lauroylethanolamine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Liza-Marie Beckers, Werner Brack, Janek-Paul Dann, Martin Krauss, Erik Mueller, Tobias Schulze, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2019
PUBLICATION: Beckers L-M, Brack W, Dann JP, Krauss M, Mueller E, Schulze T, 2020. Unraveling longitudinal pollution patterns of organic micropollutants in a river by non-target screening and cluster analysis. Science of The Total Environment, https://doi.org/10.1016/j.scitotenv.2020.138388
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2

CH$NAME: N-lauroylethanolamine
CH$NAME: N-(2-hydroxyethyl)dodecanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₉NO₂
CH$EXACT_MASS: 243.2198
CH$SMILES: CCCCCCCCCCCC(=O)NCCO
CH$IUPAC: InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-16/h16H,2-13H2,1H3,(H,15,17)
CH$LINK: CAS 142-78-9
CH$LINK: CHEBI 85263
CH$LINK: LIPIDMAPS LMFA08040041
CH$LINK: PUBCHEM CID:8899
CH$LINK: INCHIKEY QZXSMBBFBXPQHI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8559

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.173 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 244.2269
MS$FOCUSED_ION: PRECURSOR_M/Z 244.2271
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0

PK$SPLASH: splash10-03dj-9010000000-d63a55d332b750b7b3cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.38
  57.0698 C4H9+ 1 57.0699 -1.71
  62.0599 C2H8NO+ 1 62.06 -1.66
  67.0541 C5H7+ 1 67.0542 -1.7
  69.0702 C5H9+ 1 69.0699 4.8
  71.0855 C5H11+ 1 71.0855 -0.66
  81.0699 C6H9+ 1 81.0699 0.26
  83.0856 C6H11+ 1 83.0855 0.6
  85.1013 C6H13+ 1 85.1012 1.02
  95.0855 C7H11+ 1 95.0855 -0.14
  109.1012 C8H13+ 1 109.1012 0.01
  226.2167 C14H28NO+ 1 226.2165 0.87
  227.2006 C14H27O2+ 1 227.2006 -0.03
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0541 3078.8 103
  57.0698 3182.1 107
  62.0599 29695.5 999
  67.0541 4465.5 150
  69.0702 1022.3 34
  71.0855 7987.7 268
  81.0699 6809.5 229
  83.0856 2898.9 97
  85.1013 3458.1 116
  95.0855 19352.8 651
  109.1012 5754 193
  226.2167 8272.8 278
  227.2006 3878.3 130
//