ACCESSION: MSBNK-Athens_Univ-AU284902
RECORD_TITLE: Lauramidopropylbetaine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2849

CH$NAME: Lauramidopropylbetaine
CH$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: 343.2960681
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.099 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 360.3619
MS$FOCUSED_ION: PRECURSOR_M/Z 344.3033
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0090000000-dac997b0af3eeb08c67c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0846 C6H13O3+ 1 133.0859 -10.28
  156.1358 C9H18NO+ 1 156.1383 -16
  158.0138 C13H2+ 2 158.0151 -7.94
  223.0636 C14H9NO2+ 1 223.0628 3.57
  224.0617 C18H8+ 2 224.0621 -1.53
  237.0769 C15H11NO2+ 1 237.0784 -6.66
  240.231 C15H30NO+ 1 240.2322 -4.9
  241.2349 C14[13]CH30NO+ 1 241.2361 -4.78
  250.999 C17HNO2+ 1 251.0002 -4.82
  281.0505 C19H7NO2+ 1 281.0471 12.01
  283.2633 C18H35O2+ 1 283.2632 0.54
  285.2765 C18H37O2+ 1 285.2788 -8.18
  299.0601 C19H9NO3+ 1 299.0577 7.99
  300.0611 C18[13]CH9NO3+ 1 300.0616 -1.5
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  133.0846 600 62
  156.1358 548 56
  158.0138 320 33
  223.0636 1036 107
  224.0617 372 38
  237.0769 736 76
  240.231 3388 350
  241.2349 608 62
  250.999 432 44
  281.0505 792 82
  283.2633 520 53
  285.2765 428 44
  299.0601 9648 999
  300.0611 1988 205
//