ACCESSION: MSBNK-Eawag-EA285204
RECORD_TITLE: Amisulpride; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2852

CH$NAME: Amisulpride
CH$NAME: 4-amino-5-esyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇N₃O₄S
CH$EXACT_MASS: 369.1722
CH$SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)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$LINK: KEGG D07310
CH$LINK: PUBCHEM CID:2159
CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2074
CH$LINK: COMPTOX DTXSID5042613

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 3.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 370.1806
MS$FOCUSED_ION: PRECURSOR_M/Z 370.1795
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0006-0290000000-bb210e691e1906ae74a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0808 C5H10N+ 1 84.0808 0.05
  98.0962 C6H12N+ 1 98.0964 -2.1
  112.1122 C7H14N+ 1 112.1121 1.29
  129.1386 C7H17N2+ 1 129.1386 -0.12
  149.0463 H11N3O4S+ 1 149.0465 -1.26
  155.1179 C8H15N2O+ 1 155.1179 0.33
  196.0061 C8H6NO3S+ 2 196.0063 -1.02
  214.0168 C8H8NO4S+ 2 214.0169 -0.44
  242.0484 C10H12NO4S+ 2 242.0482 0.85
  370.181 C17H28N3O4S+ 1 370.1795 4.1
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  84.0808 17078.2 2
  98.0962 32960.7 5
  112.1122 1302907.9 198
  129.1386 84346.3 12
  149.0463 25858.6 3
  155.1179 61694.1 9
  196.0061 103372.6 15
  214.0168 80448.6 12
  242.0484 6553969.2 999
  370.181 545149.6 83
//