ACCESSION: MSBNK-UFZ-UP000084
RECORD_TITLE: N-lauroylethanolamine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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$SPLASH: splash10-03fs-9010000000-d46158cbad4c00038283
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.87
  57.0697 C4H9+ 1 57.0699 -3.83
  62.0598 C2H8NO+ 1 62.06 -3.13
  67.0541 C5H7+ 1 67.0542 -1.92
  69.0697 C5H9+ 1 69.0699 -2.18
  71.0854 C5H11+ 1 71.0855 -1.48
  81.0699 C6H9+ 1 81.0699 -0.26
  83.0854 C6H11+ 1 83.0855 -1.02
  85.1011 C6H13+ 1 85.1012 -0.32
  95.0855 C7H11+ 1 95.0855 -0.41
  97.101 C7H13+ 1 97.1012 -1.56
  109.1011 C8H13+ 1 109.1012 -0.93
  123.1165 C9H15+ 1 123.1168 -2.81
  226.2165 C14H28NO+ 1 226.2165 -0.25
  227.2004 C14H27O2+ 1 227.2006 -0.87
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.054 98478.9 90
  57.0697 119829.3 110
  62.0598 1085524.9 999
  67.0541 188282.5 173
  69.0697 37799 34
  71.0854 271684.2 250
  81.0699 258361.5 237
  83.0854 102413 94
  85.1011 138975 127
  95.0855 557947.5 513
  97.101 44067.2 40
  109.1011 221984.4 204
  123.1165 37874.7 34
  226.2165 360856.7 332
  227.2004 254802.9 234
//