ACCESSION: MSBNK-UFZ-UP000273
RECORD_TITLE: Lauramidopropyl betaine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 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$SPLASH: splash10-0006-3190000000-891caa0bd526a0730f2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.35
  57.0698 C4H9+ 1 57.0699 -2.17
  67.0542 C5H7+ 1 67.0542 -0.81
  71.0855 C5H11+ 1 71.0855 -0.98
  81.0699 C6H9+ 1 81.0699 -0.28
  83.0856 C6H11+ 1 83.0855 0.46
  85.1013 C6H13+ 1 85.1012 1.22
  95.0855 C7H11+ 1 95.0855 0.01
  109.1012 C8H13+ 1 109.1012 -0.17
  123.1173 C9H15+ 1 123.1168 3.74
  240.2324 C15H30NO+ 1 240.2322 0.75
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.054 2065.5 22
  57.0698 4722.6 52
  67.0542 3882.7 43
  71.0855 4031.8 44
  81.0699 3836 42
  83.0856 2110.2 23
  85.1013 4185 46
  95.0855 12907.6 143
  109.1012 9006.4 100
  123.1173 1956.5 21
  240.2324 89900.1 999
//