ACCESSION: MSBNK-Athens_Univ-AU284903
RECORD_TITLE: Lauramidopropylbetaine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 360.3618
MS$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$SPLASH: splash10-0002-0091000000-bf4ed04e6b1327dcd158
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  223.0619 C14H9NO2+ 1 223.0628 -3.74
  225.0425 C13H7NO3+ 2 225.042 2.19
  226.0423 C17H6O+ 2 226.0413 4.2
  237.0769 C15H11NO2+ 1 237.0784 -6.34
  240.2317 C15H30NO+ 1 240.2322 -2.01
  241.2378 C14[13]CH30NO+ 1 241.2361 6.97
  281.0489 C19H7NO2+ 1 281.0471 6.44
  283.031 C18H5NO3+ 1 283.0264 16.24
  283.2665 C18H35O2+ 1 283.2632 11.68
  299.061 C19H9NO3+ 1 299.0577 11.07
  300.0624 C18[13]CH9NO3+ 1 300.0616 2.69
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  223.0619 796 73
  225.0425 1256 115
  226.0423 348 31
  237.0769 608 55
  240.2317 2108 193
  241.2378 452 41
  281.0489 864 79
  283.031 1128 103
  283.2665 308 28
  299.061 10880 999
  300.0624 2696 247
//