ACCESSION: MSBNK-Athens_Univ-AU168503
RECORD_TITLE: Sulpiride; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 3.0 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$FOCUSED_ION: BASE_PEAK 342.1485
MS$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$SPLASH: splash10-01ox-0049000000-eaadc21e5bafdd34a66e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.112 C7H14N+ 2 112.1121 -0.85
  113.115 C6[13]CH14N+ 1 113.116 -8.98
  214.0166 C8H8NO4S+ 4 214.0169 -1.05
  231.0435 C8H11N2O4S+ 5 231.0434 0.63
  285.0901 C12H17N2O4S+ 3 285.0904 -1.02
  297.0897 C13H17N2O4S+ 2 297.0904 -2.2
  342.149 C15H24N3O4S+ 1 342.1482 2.37
  343.1514 C14[13]CH24N3O4S+ 1 343.1511 0.87
  344.1468 C13[13]CH24N3O4S+ 1 344.1473 -1.45
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  112.112 56940 93
  113.115 5664 9
  214.0166 361064 590
  231.0435 5256 9
  285.0901 7032 11
  297.0897 8492 14
  342.149 611076 999
  343.1514 91736 150
  344.1468 21816 36
//