ACCESSION: MSBNK-BAFG-CSL2311107830
RECORD_TITLE: Amisulpride; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-067i-9400000000-e663ee2213c94c015a11
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  41.0343 2 31
  42.043 2.2 34
  51.0301 9.1 143
  52.0252 15.1 238
  53.0082 7.7 121
  53.0447 5.8 91
  54.0399 5.2 82
  55.0229 2.6 41
  55.0599 2 31
  56.0555 8.2 129
  56.9843 1 15
  57.9926 1.1 17
  58.0338 0.8 12
  58.0693 3.7 58
  59.0005 1.3 20
  64.035 18.5 292
  65.0428 47.1 744
  66.0138 0.9 14
  66.0513 63.2 999
  67.0242 0.7 11
  67.0456 8 126
  68.0171 14 221
  68.0528 3.7 58
  68.9832 12.1 191
  68.9992 2.4 37
  69.0637 0.7 11
  69.9907 6.4 101
  70.0324 0.9 14
  70.0679 5.1 80
  70.9985 1.9 30
  74.0186 1 15
  74.9909 0.9 14
  75.0142 1.5 23
  75.025 1.8 28
  76.0211 12.3 194
  77.0062 1.3 20
  77.0294 5.9 93
  77.04 4 63
  78.0123 0.9 14
  78.0367 24.8 392
  79.0221 2.4 37
  79.0439 10.8 170
  80.0159 8.6 135
  80.0527 4.8 75
  80.9812 1.2 18
  81.0366 4.7 74
  81.9896 2.3 36
  82.0674 3.1 49
  82.9978 5.4 85
  83.9925 1.9 30
  84.0831 15.8 249
  84.9766 2.7 42
  85.0127 2.1 33
  89.0269 4.1 64
  90.0354 3.9 61
  91.0433 26.2 414
  92.0288 0.9 14
  92.0505 20.8 328
  92.981 1.6 25
  93.0369 1.5 23
  93.0586 5 79
  93.9894 1.3 20
  94.03 14.4 227
  94.9956 3.4 53
  96.0042 1.1 17
  96.0444 0.9 14
  96.9984 6.5 102
  97.9825 3 47
  98.0071 0.8 12
  98.0973 5.2 82
  104.0136 19 300
  104.0502 1.3 20
  106.0062 1 15
  106.0294 36.8 581
  106.0605 1.1 17
  106.9828 2.4 37
  107.0132 34.6 546
  107.0355 6.4 101
  107.9903 7.2 113
  108.0436 1 15
  108.9744 1.1 17
  110.0054 4.6 72
  112.0203 0.7 11
  112.1125 5.3 83
  113.0055 1 15
  117.0212 1.5 23
  119.99 2.3 36
  120.011 0.7 11
  120.0444 20.1 317
  120.9972 0.6 9
  121.0304 1 15
  121.0519 10.7 169
  122.0055 3.3 52
  122.0357 6.8 107
  124.9922 6.1 96
  125.9773 1 15
  132.0081 60.6 957
  133.0156 2.9 45
  134.001 0.7 11
  134.0224 1 15
  135.9838 1.2 18
  137.9996 1 15
  140.0165 1.1 17
  141.0015 0.6 9
  147.0326 1.9 30
  148.0022 1.7 26
  148.0397 2 31
  149.0245 1.9 30
  149.0466 4.2 66
  150.0006 2 31
  152.9872 1 15
  168.0102 1.3 20
//