ACCESSION: MSBNK-BAFG-CSL2311107817
RECORD_TITLE: Amisulpride; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0gb9-9100000000-777352ff6870cea553c3
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  41.0345 2.7 75
  42.0427 2.7 75
  44.0219 0.9 25
  51.0156 0.5 14
  51.0295 20.7 582
  52.025 31.5 886
  53.0079 9.4 264
  53.0448 5.1 143
  54.0389 3.3 92
  55.0221 1.7 47
  55.03 0.9 25
  55.0477 0.5 14
  55.059 1.2 33
  56.0544 4.4 123
  56.985 1.3 36
  57.9918 1.2 33
  58.0321 0.4 11
  58.0707 2.2 61
  58.9985 0.7 19
  62.0447 0.4 11
  64.0344 11.2 315
  65.0429 35.5 999
  66.0503 22.3 627
  67.0134 0.5 14
  67.0467 3 84
  67.0578 0.9 25
  67.9773 0.5 14
  68.0165 14.1 396
  68.0523 2.4 67
  68.9831 12.7 357
  69.0131 0.5 14
  69.0622 0.6 16
  69.0749 0.5 14
  69.9906 4.2 118
  70.0294 0.4 11
  70.0683 7.7 216
  70.997 0.8 22
  74.0179 1.7 47
  75.0129 2.7 75
  75.0255 2.8 78
  76.0208 15.8 444
  77.0046 2.6 73
  77.0287 1.7 47
  77.0398 2.4 67
  78.0128 1.5 42
  78.0365 16.3 458
  78.0683 0.5 14
  79.0196 3.8 106
  79.032 0.5 14
  79.044 4.6 129
  79.9742 0.6 16
  80.0153 5.5 154
  80.0522 2.1 59
  80.9825 1.7 47
  81.0366 1.4 39
  81.9894 2.2 61
  82.0672 1.7 47
  82.9987 0.8 22
  83.9913 0.5 14
  84.0827 4.6 129
  84.9776 0.9 25
  88.0192 0.9 25
  89.0283 1.9 53
  90.0355 3.1 87
  91.043 6.9 194
  92.0508 7.9 222
  92.9801 2.5 70
  93.0362 0.5 14
  93.058 0.8 22
  93.9873 0.8 22
  94.0299 5.6 157
  94.9959 1.7 47
  95.9906 0.7 19
  96.999 1.5 42
  97.9821 0.6 16
  98.0981 2.5 70
  104.0133 5.7 160
  104.0478 0.5 14
  106.0066 1.5 42
  106.029 10.7 301
  106.9834 1.7 47
  107.0132 6.7 188
  107.0371 1 28
  107.9909 1.2 33
  110.0047 0.4 11
  112.1104 0.9 25
  117.974 0.7 19
  119.9906 1.2 33
  120.0446 3.1 87
  122.0033 1 28
  124.994 0.5 14
  132.0073 5.9 166
  133.0143 1.3 36
  149.0236 0.5 14
//