ACCESSION: MSBNK-UFZ-UP000275
RECORD_TITLE: Lauramidopropyl betaine; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M]+
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 15
CH$NAME: Lauramidopropyl betaine
CH$NAME: 3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium
CH$NAME: carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H39N2O3+
CH$EXACT_MASS: 343.2961
CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O
CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1
CH$LINK: CAS
4292-10-8
CH$LINK: PUBCHEM
CID:20281
CH$LINK: INCHIKEY
MRUAUOIMASANKQ-UHFFFAOYSA-O
CH$LINK: CHEMSPIDER
19107
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 12.523 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 343.2953
MS$FOCUSED_ION: PRECURSOR_M/Z 343.2955
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$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$SPLASH: splash10-0007-9250000000-73355147366980f8dbca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.04
57.0697 C4H9+ 1 57.0699 -2.63
67.0542 C5H7+ 1 67.0542 -0.01
71.0856 C5H11+ 1 71.0855 0.74
81.0699 C6H9+ 1 81.0699 0.37
83.0855 C6H11+ 1 83.0855 -0.92
85.1013 C6H13+ 1 85.1012 0.95
95.0855 C7H11+ 1 95.0855 -0.07
109.1012 C8H13+ 1 109.1012 -0.03
123.1169 C9H15+ 1 123.1168 0.58
158.2695 C5H36NO3+ 1 158.269 3.43
240.2325 C15H30NO+ 1 240.2322 1.45
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
55.0541 3141.2 89
57.0697 6686.4 190
67.0542 6063.9 173
71.0856 7211.1 205
81.0699 6390.3 182
83.0855 3992.5 113
85.1013 4776.3 136
95.0855 17722 505
109.1012 10680.4 304
123.1169 2122.8 60
158.2695 909.3 25
240.2325 34998.9 999
//
