ACCESSION: MSBNK-Athens_Univ-AU214202
RECORD_TITLE: Amisulpride; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.04
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 2142

CH$NAME: Amisulpride
CH$NAME: 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇N₃O₄S
CH$EXACT_MASS: 369.1722273
CH$SMILES: CCN1CCCC1CNC(=O)C1=C(OC)C=C(N)C(=C1)S(=O)(=O)CC
CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
CH$LINK: CAS 71675-85-9
CH$LINK: CHEBI 64045
CH$LINK: KEGG D07310
CH$LINK: PUBCHEM CID:2159
CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2074
CH$LINK: COMPTOX DTXSID5042613

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 3.9 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$FOCUSED_ION: BASE_PEAK 370.1797
MS$FOCUSED_ION: PRECURSOR_M/Z 370.1795
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$SPLASH: splash10-00di-0019000000-c532dacf370f0075220b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.1118 C7H14N+ 1 112.1121 -2.6
  129.138 C7H17N2+ 1 129.1386 -4.7
  155.1167 C8H15N2O+ 1 155.1179 -7.4
  196.0057 C8H6NO3S+ 1 196.0063 -3.2
  214.0156 C8H8NO4S+ 1 214.0169 -5.7
  242.0484 C10H12NO4S+ 4 242.0482 0.96
  243.0509 C9[13]CH12NO4S+ 1 243.0511 -0.82
  244.0449 C10H12NO4[34]S+ 1 244.0462 -5.33
  370.181 C17H28N3O4S+ 1 370.1795 3.98
  371.1827 C16[13]CH28N3O4S+ 1 371.1824 0.81
  372.1784 C15[13]C2H28N3O4S+ 1 372.179 -1.61
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  112.1118 7984 3
  129.138 6264 3
  155.1167 8292 3
  196.0057 3944 2
  214.0156 1264 1
  242.0484 486040 199
  243.0509 43580 18
  244.0449 13876 6
  370.181 2442076 999
  371.1827 571232 234
  372.1784 109388 45
//