ACCESSION: MSBNK-Athens_Univ-AU214303
RECORD_TITLE: Amisulpride N-Oxide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 2143

CH$NAME: Amisulpride N-Oxide
CH$NAME: 4-amino-N-[(1-ethyl-1-oxidopyrrolidin-1-ium-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇N₃O₅S
CH$EXACT_MASS: 385.1671420
CH$SMILES: CC[N+]1([O-])CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC
CH$IUPAC: InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
CH$LINK: CAS 71676-01-2
CH$LINK: PUBCHEM CID:71313372
CH$LINK: INCHIKEY LLIKIPAUZJTRGB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29787171
CH$LINK: COMPTOX DTXSID60747025

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 4.2 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$FOCUSED_ION: BASE_PEAK 386.1745
MS$FOCUSED_ION: PRECURSOR_M/Z 386.1744
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$SPLASH: splash10-0006-0090000000-95c0bb5372e8ffd037a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.1221 C7H15N2+ 1 127.123 -7.1
  127.1222 C7H15N2+ 3 127.123 -6.36
  128.1061 C7H14NO+ 1 128.107 -7.1
  196.0052 C8H6NO3S+ 1 196.0063 -5.5
  214.016 C8H8NO4S+ 1 214.0169 -3.8
  242.0484 C10H12NO4S+ 4 242.0482 1.03
  243.0502 C9[13]CH12NO4S+ 1 243.0511 -3.7
  244.0447 C10H12NO4[34]S+ 1 244.0463 -6.56
  259.0739 C10H15N2O4S+ 1 259.0747 -2.9
  325.1218 C15H21N2O4S+ 2 325.1217 0.5
  368.1633 C17H26N3O4S+ 1 368.1639 -1.6
  386.1744 C17H28N3O5S+ 1 386.1744 -0.15
  387.1782 C16[13]CH28N3O5S+ 1 387.1773 2.32
  388.1745 C17H28N3O5[34]S+ 1 388.1741 1.03
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  127.1221 12036 5
  127.1222 12036 5
  128.1061 24056 10
  196.0052 46772 20
  214.016 24872 10
  242.0484 2392896 999
  243.0502 338132 141
  244.0447 88036 37
  259.0739 14884 6
  325.1218 7676 3
  368.1633 17596 7
  386.1744 125752 52
  387.1782 23940 10
  388.1745 6016 3
//