ACCESSION: MSBNK-UFZ-UP000290
RECORD_TITLE: Lauramidopropyl betaine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 12.522 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 343.2955
MS$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$SPLASH: splash10-000t-9100000000-e8dbdf5682b0e52060c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.65
  71.0855 C5H11+ 1 71.0855 -1.04
  81.0699 C6H9+ 1 81.0699 -0.23
  95.0854 C7H11+ 1 95.0855 -0.84
  109.1011 C8H13+ 1 109.1012 -0.62
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  67.0542 3610.4 432
  71.0855 2688.4 321
  81.0699 4451.3 532
  95.0854 8347.1 999
  109.1011 2398.3 287
//