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MassBank Record: MSBNK-Athens_Univ-AU214304

Amisulpride N-Oxide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU214304
RECORD_TITLE: Amisulpride N-Oxide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 386.1747
MS$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$SPLASH: splash10-0006-0190000000-02ff678f1210a865773c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0461 C5H9O5+ 1 149.0444 11.1
  168.0102 C7H6NO2S+ 1 168.0114 -7.3
  177.9951 C8H4NO2S+ 1 177.9957 -3.7
  196.0058 C14N2+ 5 196.0056 0.93
  214.0164 C14H2N2O+ 4 214.0162 1.33
  242.0484 C10H12NO4S+ 4 242.0482 1.05
  243.0502 C9[13]CH12NO4S+ 1 243.0511 -3.7
  244.0447 C10H12NO4[34]S+ 1 244.0463 -6.56
  259.0737 C10H15N2O4S+ 1 259.0747 -3.9
  325.1209 C15H21N2O4S+ 1 325.1217 -2.3
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  149.0461 33780 14
  168.0102 15768 7
  177.9951 6276 3
  196.0058 430352 178
  214.0164 166016 68
  242.0484 2421316 999
  243.0502 330964 137
  244.0447 76584 32
  259.0737 4600 2
  325.1209 3964 2
//

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