ACCESSION: MSBNK-Athens_Univ-AU284904
RECORD_TITLE: Lauramidopropylbetaine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 13.083 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$FOCUSED_ION: BASE_PEAK 360.3629
MS$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$SPLASH: splash10-003s-0090000000-8a82fc3d1417b28cfbda
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  207.0328 C13H5NO2+ 1 207.0315 6.52
  223.061 C14H9NO2+ 1 223.0628 -7.82
  225.0419 C13H7NO3+ 2 225.042 -0.47
  226.0413 C17H6O+ 2 226.0413 -0.01
  227.0221 C15H3N2O+ 1 227.024 -8.33
  237.0808 C15H11NO2+ 1 237.0784 10.07
  240.2325 C15H30NO+ 1 240.2322 1.26
  251.0492 C19H7O+ 2 251.0491 0.09
  265.0218 C18H3NO2+ 1 265.0158 22.37
  267.0011 C17HNO3+ 2 266.9951 22.35
  268.0005 C16[13]CHNO3+ 1 267.999 5.59
  281.051 C19H7NO2+ 1 281.0471 13.65
  283.0307 C18H5NO3+ 1 283.0264 15.33
  284.0316 C17[13]CH5NO3+ 1 284.0303 4.75
  299.0609 C19H9NO3+ 1 299.0577 10.59
  300.0612 C18[13]CH9NO3+ 1 300.0616 -1.29
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  207.0328 324 73
  223.061 520 117
  225.0419 2260 511
  226.0413 628 142
  227.0221 496 112
  237.0808 324 73
  240.2325 516 116
  251.0492 372 84
  265.0218 340 76
  267.0011 1132 256
  268.0005 316 71
  281.051 912 206
  283.0307 3512 794
  284.0316 808 182
  299.0609 4416 999
  300.0612 720 162
//