ACCESSION: MSBNK-BAFG-CSL2311107818
RECORD_TITLE: Amisulpride; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-067i-9700000000-dc8ba1c941c2cb8ae184
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  41.0346 1.3 12
  42.0419 2 19
  51.0293 7.9 75
  52.0257 11.7 112
  53.0087 6.6 63
  53.0442 7.3 69
  54.0394 6.2 59
  55.0242 1.7 16
  56.0552 7.9 75
  57.9919 1.3 12
  58.0701 3.7 35
  59.0001 2 19
  64.0345 16.1 154
  65.0433 39.4 377
  66.0513 80.4 770
  67.0458 7.6 72
  67.0577 1.8 17
  68.0168 10.5 100
  68.0529 4.1 39
  68.983 13.7 131
  69.9908 5.7 54
  70.0678 4.3 41
  70.9985 2.7 25
  74.993 1.6 15
  75.0243 1.7 16
  76.0213 8 76
  77.0287 4.6 44
  77.0396 4.7 45
  78.0371 25.9 248
  79.0204 1.5 14
  79.0437 10.5 100
  80.0154 7 67
  80.0511 4.2 40
  80.9819 1.5 14
  81.036 7.2 69
  81.9887 1.7 16
  82.0673 3.2 30
  82.9974 9.8 93
  83.9929 1.3 12
  84.0053 1.5 14
  84.0832 23.7 227
  84.9778 2.5 23
  85.0123 3.4 32
  89.0283 3.5 33
  90.0346 3.4 32
  91.0438 31.8 304
  92.0274 1.3 12
  92.0512 27.8 266
  92.9814 1.1 10
  93.0226 1.2 11
  93.034 1 9
  93.0587 9.9 94
  94.0306 10.7 102
  94.0416 7.7 73
  94.0649 1.6 15
  94.9958 4.1 39
  96.0452 1.8 17
  96.9994 10.2 97
  97.9829 5 47
  98.0064 1.7 16
  98.0971 7.4 70
  98.9889 1.4 13
  104.0139 18.9 181
  104.0502 2 19
  106.0078 1.1 10
  106.0296 38.5 369
  106.9826 2.7 25
  107.0139 44.2 423
  107.0349 10.9 104
  107.9908 13.2 126
  108.0445 3.9 37
  110.0064 10.3 98
  112.0235 1.2 11
  112.1124 9.8 93
  113.0056 1.8 17
  117.0206 2.3 22
  119.9899 1.7 16
  120.0449 27.8 266
  121.0006 1.1 10
  121.0523 26.9 257
  122.0057 2.6 24
  122.036 15.9 152
  124.9933 10.3 98
  125.9771 1.2 11
  132.0088 104.2 999
  133.016 3.4 32
  135.9851 1.6 15
  138.0003 2.7 25
  139.0087 1.5 14
  140.0163 5.3 50
  147.0311 9.7 92
  148.0022 3.6 34
  148.0392 3.4 32
  149.0229 2.1 20
  149.0478 16.7 160
  150.001 6.2 59
  152.9882 1.7 16
  168.0121 5.7 54
  177.9966 2.2 21
  196.0067 2.7 25
//