ACCESSION: MSBNK-Eawag-EA285211
RECORD_TITLE: Amisulpride; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-0006-0590000000-8322cbf2d5910eb0bd03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.94
  84.0808 C5H10N+ 1 84.0808 0.29
  98.0964 C6H12N+ 1 98.0964 -0.47
  112.1121 C7H14N+ 1 112.1121 0.66
  124.039 C6H6NO2+ 1 124.0393 -2.22
  129.1387 C7H17N2+ 1 129.1386 0.35
  138.0183 C6H4NO3+ 1 138.0186 -1.73
  140.0163 C6H6NOS+ 1 140.0165 -0.87
  147.0316 C8H5NO2+ 1 147.0315 0.61
  149.0471 H11N3O4S+ 2 149.0465 3.84
  150.0552 C8H8NO2+ 1 150.055 1.57
  155.1177 C8H15N2O+ 1 155.1179 -1.03
  168.0113 C7H6NO2S+ 1 168.0114 -0.15
  177.9959 C8H4NO2S+ 1 177.9957 1.2
  196.0064 C8H6NO3S+ 2 196.0063 0.41
  197.0148 C8H7NO3S+ 1 197.0141 3.53
  214.0168 C8H8NO4S+ 2 214.0169 -0.12
  242.0484 C10H12NO4S+ 2 242.0482 1.05
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  58.0652 15588.3 5
  84.0808 46893.2 15
  98.0964 29951.4 10
  112.1121 611063.1 205
  124.039 8431.4 2
  129.1387 12421 4
  138.0183 7562.7 2
  140.0163 6884.7 2
  147.0316 6987.6 2
  149.0471 91300.1 30
  150.0552 17765.4 5
  155.1177 15176.8 5
  168.0113 42538.9 14
  177.9959 15311.6 5
  196.0064 1061844.4 356
  197.0148 6384.5 2
  214.0168 357976.8 120
  242.0484 2977662.8 999
//