ACCESSION: MSBNK-UFZ-UP000001
RECORD_TITLE: N-lauroylethanolamine; LC-ESI-ITFT; MS2; CE: 10%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal)
AC$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 12.997 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$SPLASH: splash10-0006-0090000000-7c4f9c362b83f08904d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0598 C2H8NO+ 1 62.06 -3.81
  227.2005 C14H27O2+ 1 227.2006 -0.2
  244.2271 C14H30NO2+ 1 244.2271 -0.19
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  62.0598 17892.6 78
  227.2005 9948 43
  244.2271 226876.4 999
//