ACCESSION: MSBNK-BAFG-CSL2311107815
RECORD_TITLE: Amisulpride; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-05ur-6900000000-97dba0adde1459bf1853
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  42.0432 2.1 15
  51.0291 5.1 37
  52.0239 4 29
  52.0356 1.5 11
  53.0073 6.1 45
  53.0442 5.3 39
  54.0395 7.6 56
  55.0238 1.7 12
  55.0601 4.4 32
  56.0547 12 88
  58.0699 5.2 38
  59.0004 3.5 25
  64.035 10.8 79
  65.0429 33.9 250
  66.0509 89.7 663
  67.0451 10.2 75
  68.0168 7.9 58
  68.0533 3.9 28
  68.9833 11.9 88
  69.9905 3.8 28
  70.0689 4.6 34
  70.9977 3.1 22
  74.9922 1.9 14
  75.0264 1.5 11
  76.021 4.4 32
  77.0285 3.6 26
  77.0407 4.5 33
  78.0362 22.4 165
  79.0196 2 14
  79.0442 10.5 77
  80.0149 6 44
  80.0507 4.8 35
  81.0354 8.3 61
  82.0671 3.8 28
  82.9968 14 103
  83.9914 2.2 16
  84.0832 35.7 264
  84.9756 3.3 24
  85.0132 7 51
  86.9914 1.5 11
  89.0271 2 14
  90.0347 4.1 30
  91.0431 35.1 259
  92.0508 31.3 231
  93.0583 17.1 126
  94.0364 24.2 179
  94.9964 3.8 28
  95.9998 1.6 11
  96.0454 5.4 39
  96.9983 12 88
  97.9825 5.4 39
  98.0055 2.8 20
  98.0969 9.4 69
  98.9911 2.5 18
  104.0129 14.1 104
  104.049 1.6 11
  106.0289 41.4 306
  106.9832 2.2 16
  107.0135 47.5 351
  107.0352 13.4 99
  107.9902 22.7 167
  108.0451 8.1 59
  109.0287 1.4 10
  110.006 21.8 161
  110.0965 1.9 14
  111.984 1.7 12
  112.0216 2.9 21
  112.1122 20.4 150
  113.0055 4.8 35
  117.0204 2.5 18
  119.0357 2.7 19
  119.9907 3.3 24
  120.0446 36.6 270
  121.0523 55.7 412
  122.0049 1.4 10
  122.036 41.2 304
  124.039 2.2 16
  124.9932 18.2 134
  125.9767 1.9 14
  132.0085 135 999
  133.0179 3.1 22
  135.0306 2.2 16
  135.9856 3.4 25
  138.0005 7.2 53
  139.0081 2.7 19
  140.016 18.4 136
  141.0007 2.4 17
  147.0318 33 244
  148.0029 7.9 58
  148.0382 4.8 35
  149.0257 1.8 13
  149.0469 52.8 390
  150.0005 12.9 95
  150.0549 2.4 17
  152.9886 4.1 30
  163.0263 1.9 14
  168.0105 27 199
  177.9948 11 81
  196.0054 22.2 164
//