ACCESSION: MSBNK-Athens_Univ-AU284901
RECORD_TITLE: Lauramidopropylbetaine; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 13.057 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$FOCUSED_ION: BASE_PEAK 360.3623
MS$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$SPLASH: splash10-0007-0292000000-b8eeee72c083e1d6bdd6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  156.1368 C9H18NO+ 1 156.1383 -9.58
  223.0615 C14H9NO2+ 1 223.0628 -5.6
  237.0776 C15H11NO2+ 1 237.0784 -3.33
  240.2309 C15H30NO+ 1 240.2322 -5.18
  241.2332 C14H29N2O+ 1 241.2274 23.78
  250.9989 C17HNO2+ 1 251.0002 -5.18
  285.2439 C17H33O3+ 1 285.2424 5.26
  285.2762 C18H37O2+ 1 285.2788 -9.24
  299.0586 C19H9NO3+ 1 299.0577 3.13
  343.296 C19H39N2O3+ 1 343.2955 1.28
  344.2956 C19H40N2O3+ 1 344.3033 -22.36
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  156.1368 1304 788
  223.0615 316 191
  237.0776 420 253
  240.2309 1356 820
  241.2332 356 215
  250.9989 424 256
  285.2439 344 208
  285.2762 416 251
  299.0586 1652 999
  343.296 940 568
  344.2956 452 273
//