ACCESSION: MSBNK-Athens_Univ-AU284906
RECORD_TITLE: Lauramidopropylbetaine; LC-ESI-QTOF; MS2; CE: Ramp 22.5-33.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.5-33.7 eV
AC$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 12.372 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$FOCUSED_ION: BASE_PEAK 326.3787
MS$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: splash10-0002-0091000000-58ae814ae93a88ad8c80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0853 C6H13O3+ 2 133.0859 -4.44
223.0628 C14H9NO2+ 1 223.0628 0.21
224.0637 C13[13]CH9NO2+ 1 224.0667 -13.11
225.0421 C13H7NO3+ 2 225.042 0.42
226.0413 C12[13]CH7NO3+ 1 226.0459 -20.61
227.0208 C15H3N2O+ 1 227.024 -14.24
237.0778 C15H11NO2+ 1 237.0784 -2.66
238.0812 C14[13]CH11NO2+ 1 238.0823 -4.77
240.232 C15H30NO+ 1 240.2322 -0.83
241.235 C14[13]CH30NO+ 1 241.2361 -4.72
265.024 C19H5O2+ 1 265.0284 -16.78
267.001 C17HNO3+ 2 266.9951 22.29
281.0492 C19H7NO2+ 1 281.0471 7.51
282.0544 C18[13]CH7NO2+ 1 282.051 11.88
283.0296 C18H5NO3+ 1 283.0264 11.28
284.0308 C17[13]CH5NO3+ 1 284.0303 1.71
285.0321 C17H5N2O3+ 1 285.0295 9.27
299.0616 C19H9NO3+ 1 299.0577 12.94
300.0632 C18[13]CH9NO3+ 1 300.0616 5.43
300.2896 C18H38NO2+ 1 300.2897 -0.47
301.0613 C18H9N2O3+ 1 301.0608 1.9
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
133.0853 408 13
223.0628 2180 70
224.0637 340 10
225.0421 1964 63
226.0413 476 15
227.0208 304 9
237.0778 1776 57
238.0812 408 13
240.232 3228 104
241.235 600 19
265.024 316 10
267.001 312 10
281.0492 1316 42
282.0544 440 14
283.0296 2508 80
284.0308 832 26
285.0321 436 14
299.0616 30948 999
300.0632 5588 180
300.2896 856 27
301.0613 1316 42
//
