ACCESSION: MSBNK-BAFG-CSL2311107819
RECORD_TITLE: Amisulpride; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Amisulpride
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₇H₂₇N₃O₄S
CH$EXACT_MASS: 369.1722
CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC
CH$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: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.568 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 370.1795
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0gb9-9000000000-8a134448598ea9fe5838
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  40.0276 1 30
  41.0343 3.1 93
  42.0422 1.6 48
  44.0228 1.4 42
  51.0297 21 631
  52.0254 29.5 887
  53.0076 7.9 237
  53.0453 4 120
  54.0396 3 90
  55.0233 2.9 87
  55.0592 0.8 24
  56.054 2.5 75
  56.9836 1.1 33
  57.9912 1.4 42
  58.0702 1.5 45
  60.0029 0.5 15
  62.0428 0.7 21
  63.0589 0.6 18
  64.0344 10.1 303
  65.0425 33.2 999
  66.0138 0.5 15
  66.0508 12.9 388
  67.0079 0.4 12
  67.0448 1.8 54
  67.0577 0.4 12
  67.9773 0.6 18
  68.0166 12 361
  68.0534 2.3 69
  68.9828 12.4 373
  69.9909 5.3 159
  70.0321 0.4 12
  70.0688 7.5 225
  70.9987 0.5 15
  74.0188 3.3 99
  75.0131 3.5 105
  75.0251 1.8 54
  76.0214 13.8 415
  77.0054 2.5 75
  77.0171 0.4 12
  77.029 2.2 66
  77.041 2.8 84
  78.0135 2.1 63
  78.0368 12.3 370
  79.0206 2.5 75
  79.0433 2.5 75
  79.9755 0.7 21
  80.0157 4.3 129
  80.0507 1.2 36
  80.9815 1.6 48
  81.0366 0.5 15
  81.9879 1.2 36
  82.0665 1.7 51
  82.9968 0.7 21
  83.9926 0.7 21
  84.0839 2.6 78
  84.9751 0.7 21
  88.0199 1 30
  89.0272 0.9 27
  90.0358 2.7 81
  91.0427 3.7 111
  92.0513 3.8 114
  92.9804 3.5 105
  93.0592 1.4 42
  93.9899 1 30
  94.0304 4.8 144
  94.997 1 30
  95.992 0.6 18
  98.0974 1.7 51
  104.0133 2.6 78
  106.0053 1.6 48
  106.0289 6.2 186
  106.0612 0.5 15
  106.9849 1.3 39
  107.0128 4.3 129
  107.9904 0.6 18
  108.973 0.7 21
  117.9752 1 30
  119.99 1.3 39
  120.0434 1.5 45
  122.0108 0.5 15
  132.0087 2.3 69
//