ACCESSION: MSBNK-UFZ-UP000055
RECORD_TITLE: N-lauroylethanolamine; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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: splash10-03fr-9130000000-622471257a8f6606895b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.66
57.0697 C4H9+ 1 57.0699 -2.44
62.0599 C2H8NO+ 1 62.06 -1.78
67.0541 C5H7+ 1 67.0542 -1.48
69.0698 C5H9+ 1 69.0699 -0.72
71.0855 C5H11+ 1 71.0855 -0.77
79.0541 C6H7+ 1 79.0542 -1.64
81.0699 C6H9+ 1 81.0699 -0.31
83.0855 C6H11+ 1 83.0855 -0.23
85.1012 C6H13+ 1 85.1012 -0.06
95.0855 C7H11+ 1 95.0855 0.1
97.1012 C7H13+ 1 97.1012 0.02
109.1012 C8H13+ 1 109.1012 -0.2
123.1168 C9H15+ 1 123.1168 -0.32
183.174 C12H23O+ 1 183.1743 -1.91
226.2165 C14H28NO+ 1 226.2165 -0.21
227.2005 C14H27O2+ 1 227.2006 -0.09
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
55.0541 6159.8 83
57.0697 10881.3 147
62.0599 73933.8 999
67.0541 10565.8 142
69.0698 1215.3 16
71.0855 10811.4 146
79.0541 1137.7 15
81.0699 11720.1 158
83.0855 6081.6 82
85.1012 8084.3 109
95.0855 29941.5 404
97.1012 3420.4 46
109.1012 17268.8 233
123.1168 3920 52
183.174 1347.6 18
226.2165 25121.3 339
227.2005 41969 567
//
