ACCESSION: MSBNK-UFZ-UP000057
RECORD_TITLE: N-lauroylethanolamine; LC-ESI-ITFT; MS2; CE: 50%; 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 50 % (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-9020000000-2db2b57da2c631dfe5b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.45
57.0698 C4H9+ 1 57.0699 -1.97
62.0599 C2H8NO+ 1 62.06 -1.47
67.0542 C5H7+ 1 67.0542 -0.11
69.0699 C5H9+ 1 69.0699 1.05
71.0855 C5H11+ 1 71.0855 -0.45
79.0544 C6H7+ 1 79.0542 2.02
81.0699 C6H9+ 1 81.0699 0.44
83.0855 C6H11+ 1 83.0855 -0.23
85.1013 C6H13+ 1 85.1012 0.93
95.0856 C7H11+ 1 95.0855 0.26
97.101 C7H13+ 1 97.1012 -1.63
109.1012 C8H13+ 1 109.1012 0.57
123.117 C9H15+ 1 123.1168 1.17
226.2165 C14H28NO+ 1 226.2165 -0.07
227.2006 C14H27O2+ 1 227.2006 -0.03
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
55.0541 3501.8 66
57.0698 6500.2 124
62.0599 52296.7 999
67.0542 9883.5 188
69.0699 1390 26
71.0855 11502.5 219
79.0544 1478.9 28
81.0699 11031 210
83.0855 4598.2 87
85.1013 5748.9 109
95.0856 24276.8 463
97.101 2092 39
109.1012 12468.7 238
123.117 2445.2 46
226.2165 18159.1 346
227.2006 17657.8 337
//
