ACCESSION: MSBNK-Athens_Univ-AU168505
RECORD_TITLE: Sulpiride; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1685

CH$NAME: Sulpiride
CH$NAME: N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃N₃O₄S
CH$EXACT_MASS: 341.1409272
CH$SMILES: CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
CH$LINK: CAS 15676-16-1
CH$LINK: CHEBI 32168
CH$LINK: KEGG D01226
CH$LINK: PUBCHEM CID:5355
CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5162
CH$LINK: COMPTOX DTXSID1042574

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 3.1 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$FOCUSED_ION: BASE_PEAK 342.1484
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1482
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-03di-0090000000-9fda88d7482dee887457
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.1119 C7H14N+ 3 112.1121 -1.84
  133.0276 H9N2O4S+ 4 133.0278 -1.21
  138.9841 C4HN3OS+ 2 138.9835 4.42
  151.0385 C8H7O3+ 4 151.039 -3.33
  170.9972 C6H5NO3S+ 2 170.9985 -7.57
  174.0212 C12H2N2+ 4 174.0212 -0.07
  214.0165 C8H8NO4S+ 4 214.0169 -1.49
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  112.1119 9580 18
  133.0276 9164 17
  138.9841 11692 22
  151.0385 2656 5
  170.9972 8428 16
  174.0212 3092 6
  214.0165 513468 999
//