ACCESSION: MSBNK-UFZ-UP000086
RECORD_TITLE: N-lauroylethanolamine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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 13.009 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 244.227
MS$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$SPLASH: splash10-03dj-9000000000-aecc19a4346666ec8415
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.18
  57.0696 C4H9+ 1 57.0699 -4.77
  62.0599 C2H8NO+ 1 62.06 -2.95
  67.0541 C5H7+ 1 67.0542 -2.03
  71.0855 C5H11+ 1 71.0855 -0.73
  81.0698 C6H9+ 1 81.0699 -0.54
  83.0855 C6H11+ 1 83.0855 -0.19
  85.1012 C6H13+ 1 85.1012 -0.23
  95.0855 C7H11+ 1 95.0855 -0.33
  109.1011 C8H13+ 1 109.1012 -0.3
  123.1164 C9H15+ 1 123.1168 -3.55
  226.2166 C14H28NO+ 1 226.2165 0.36
  227.2008 C14H27O2+ 1 227.2006 1.14
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.054 50265.6 60
  57.0696 107385.8 128
  62.0599 835868.9 999
  67.0541 167430.9 200
  71.0855 223236.9 266
  81.0698 224580.2 268
  83.0855 46177.8 55
  85.1012 95888.4 114
  95.0855 579015.3 692
  109.1011 182156.4 217
  123.1164 24345.7 29
  226.2166 164793.8 196
  227.2008 76826.2 91
//