ACCESSION: MSBNK-Athens_Univ-AU284801
RECORD_TITLE: Amidosulfobetaine-14; 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 2848

CH$NAME: Amidosulfobetaine-14
CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₄₇N₂O₄S⁺
CH$EXACT_MASS: 435.3256540
CH$SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(O)(=O)=O
CH$IUPAC: InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)/p+1
CH$LINK: PUBCHEM CID:4046966
CH$LINK: INCHIKEY UTSXERRKRAEDOV-UHFFFAOYSA-O
CH$LINK: CHEMSPIDER 3263003

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 15.014 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$FOCUSED_ION: BASE_PEAK 716.2282
MS$FOCUSED_ION: PRECURSOR_M/Z 436.3329
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$SPLASH: splash10-000i-0091000000-2b58307523e22dc0a9a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  181.0694 C10H13OS+ 2 181.0682 6.6
  237.0783 C15H11NO2+ 3 237.0784 -0.59
  238.0787 C19H10+ 4 238.0777 4.2
  239.0772 C18H9N+ 4 239.073 17.82
  239.1474 C14H23OS+ 4 239.1464 4.04
  240.0759 C17[13]CH9N+ 1 240.0769 -4.16
  385.1153 C20H21N2O4S+ 1 385.1217 -16.39
  399.3294 C19H47N2O4S+ 2 399.3251 10.69
  436.3332 C22H48N2O4S+ 1 436.3329 0.7
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  181.0694 420 31
  237.0783 13488 999
  238.0787 4924 364
  239.0772 2688 199
  239.1474 300 22
  240.0759 452 33
  385.1153 2888 213
  399.3294 360 26
  436.3332 448 33
//