ACCESSION: MSBNK-Eawag-EQ339901
RECORD_TITLE: Amisulpride N-Oxide; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3399

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$EXACT_MASS: 385.16714
CH$SMILES: CC[N+]1(CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC)[O-]
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 386.1742
MS$FOCUSED_ION: PRECURSOR_M/Z 386.1744
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-000i-0009000000-b54c418ccd0fe8f2ebd3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.0962 C6H12N+ 1 98.0964 -2.2
  127.123 C7H15N2+ 1 127.123 -0.2
  128.1069 C7H14NO+ 1 128.107 -0.39
  259.0743 C10H15N2O4S+ 2 259.0747 -1.6
  293.1717 C12H25N2O6+ 2 293.1707 3.26
  368.1634 C17H26N3O4S+ 1 368.1639 -1.23
  386.1744 C17H28N3O5S+ 1 386.1744 -0.15
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  98.0962 1588861.4 1
  127.123 3571184.5 4
  128.1069 8250281.5 9
  242.0475 19596450 23
  259.0743 1341321.4 1
  293.1717 1701227.8 2
  368.1634 1986443.9 2
  386.1744 842321472 999
//