ACCESSION: MSBNK-BAFG-CSL2311107824
RECORD_TITLE: Amisulpride; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-014i-9100000000-16be3b3a94cddeadd1e5
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  40.0273 0.8 16
  41.0348 2.6 54
  42.0427 2 41
  44.0208 0.8 16
  51.0157 0.7 14
  51.0295 17 355
  52.0254 26.9 562
  53.0084 10.6 221
  53.0442 5.8 121
  54.0392 3.7 77
  55.0228 2.7 56
  55.0602 1.8 37
  56.054 5.8 121
  56.9833 1.1 22
  57.992 1.1 22
  58.0342 0.7 14
  58.0706 2.5 52
  58.999 0.5 10
  64.0348 20 417
  65.0431 47.8 999
  66.0127 0.5 10
  66.0508 33.9 708
  67.0447 6 125
  68.0172 15.3 319
  68.0525 2.4 50
  68.9832 12.3 257
  68.9979 1.1 22
  69.0056 0.6 12
  69.9783 0.6 12
  69.9904 5.3 110
  70.0315 0.8 16
  70.0679 6 125
  70.9985 0.7 14
  74.0188 2.1 43
  75.0131 2.1 43
  75.0258 2.3 48
  76.021 15.7 328
  77.0059 2.1 43
  77.0281 4 83
  77.0413 3.2 66
  78.0127 1.3 27
  78.0369 19.8 413
  78.0639 0.6 12
  79.02 3.5 73
  79.0442 6.4 133
  79.9772 0.7 14
  80.0158 7.5 156
  80.052 2.1 43
  80.9816 1.3 27
  81.0353 2 41
  81.0652 0.5 10
  81.9893 2.6 54
  82.0335 0.5 10
  82.0665 1.7 35
  82.9972 2 41
  83.9935 0.5 10
  84.0828 6.7 140
  84.9766 1.4 29
  85.014 0.7 14
  88.0198 1.2 25
  89.0281 2.2 45
  90.035 4.3 89
  91.0431 13.2 275
  92.0142 0.5 10
  92.0508 10.5 219
  92.9804 2.4 50
  93.0359 0.7 14
  93.0586 1.5 31
  94.0297 7.9 165
  94.9967 2.2 45
  96.0064 0.5 10
  96.999 3.1 64
  97.9834 1.3 27
  98.0094 0.6 12
  98.0977 3.3 68
  104.0131 9.6 200
  104.0503 1.1 22
  106.0073 1.5 31
  106.0291 18.7 390
  106.9833 2.1 43
  107.0132 13.2 275
  107.0351 2.7 56
  107.9901 2 41
  108.9751 0.6 12
  110.0066 1 20
  110.0977 0.5 10
  112.1123 1.5 31
  117.0244 0.5 10
  119.9896 1.4 29
  120.044 6.8 142
  120.9974 0.6 12
  121.0514 1.3 27
  122.0061 1.6 33
  122.0355 0.7 14
  124.9943 1.3 27
  132.008 14.7 307
  133.0146 1.6 33
//