ACCESSION: MSBNK-Athens_Univ-AU214205
RECORD_TITLE: Amisulpride; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 3.9 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$FOCUSED_ION: BASE_PEAK 370.1798
MS$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$SPLASH: splash10-0005-0960000000-6a4706ff5588c4035137
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0512 C7H7NO+ 3 121.0522 -8.15
  149.0463 H11N3O4S+ 2 149.0465 -0.97
  168.0105 C7H6NO2S+ 1 168.0114 -4.9
  177.9947 C8H4NO2S+ 1 177.9957 -5.8
  196.0058 C14N2+ 4 196.0056 1.05
  214.0164 C14H2N2O+ 4 214.0162 1.14
  242.048 C10H12NO4S+ 4 242.0482 -0.59
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  121.0512 10316 5
  149.0463 247792 123
  168.0105 133656 66
  177.9947 44692 22
  196.0058 2011576 999
  214.0164 297676 147
  242.048 1530004 759
//