ACCESSION: MSBNK-BAFG-CSL2311107816
RECORD_TITLE: Amisulpride; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-014i-9300000000-607b18c199cc5cc30bd0
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  40.0291 0.8 15
  42.0419 1.5 28
  42.0514 0.8 15
  44.0209 0.7 13
  51.0298 13.1 251
  52.0257 21.6 414
  53.0076 9.1 174
  53.0446 7.6 145
  54.0399 4.7 90
  55.0226 3.8 72
  55.0602 2 38
  56.0542 7.1 136
  56.9836 1.1 21
  57.992 1.5 28
  58.0713 3.9 74
  58.999 0.9 17
  60.0006 0.8 15
  63.0587 0.8 15
  64.0351 23.9 458
  65.0432 52.1 999
  66.0138 0.9 17
  66.0508 49.7 952
  67.0206 0.5 9
  67.0454 6.7 128
  68.017 15.8 302
  68.0525 2.6 49
  68.9832 15 287
  69.0623 0.7 13
  69.9786 0.7 13
  69.9903 7.7 147
  70.0688 5.7 109
  70.998 1.5 28
  74.017 1.4 26
  74.9941 0.7 13
  75.0126 1.6 30
  75.0253 1.9 36
  76.0214 15.3 293
  77.0065 1.7 32
  77.0294 5.6 107
  77.0401 4.8 92
  78.0369 26 498
  79.0208 4.5 86
  79.0447 6.6 126
  80.0163 9.1 174
  80.0327 0.6 11
  80.0517 3.9 74
  80.9819 1.6 30
  81.0356 3.5 67
  81.0568 0.7 13
  81.9892 2.7 51
  82.0306 0.6 11
  82.0673 2.9 55
  82.9863 0.6 11
  82.9979 2.7 51
  83.9931 1.1 21
  84.0041 0.7 13
  84.0832 9.8 187
  84.9765 1.8 34
  85.0116 1.4 26
  86.9918 0.6 11
  88.0191 0.7 13
  89.0272 1.5 28
  90.0349 4.3 82
  91.0432 19.8 379
  92.0296 1.3 24
  92.0505 17.4 333
  92.9815 1.9 36
  93.0227 0.8 15
  93.0391 0.6 11
  93.0583 3.3 63
  93.989 0.9 17
  94.0299 13.7 262
  94.9956 2.4 46
  95.991 0.9 17
  96.999 5.4 103
  97.9827 1.8 34
  98.0056 0.9 17
  98.0974 4.4 84
  104.0137 15 287
  104.0502 1.3 24
  106.0067 1.7 32
  106.0292 26.6 510
  106.9832 2.1 40
  106.9935 0.9 17
  107.013 22.1 423
  107.0354 4.6 88
  107.9911 4.6 88
  108.0438 0.8 15
  110.0075 2.6 49
  112.1131 2.8 53
  117.0199 1.4 26
  117.9764 0.7 13
  119.9903 1.4 26
  120.0446 13.5 258
  121.0312 0.8 15
  121.0522 5.7 109
  122.0066 2.8 53
  122.0362 1.9 36
  124.9931 2.9 55
  132.0085 32.2 617
  133.0156 2.8 53
  135.9846 0.6 11
  147.0315 0.8 15
  148.0019 0.8 15
  148.0405 1 19
  149.024 0.9 17
  149.046 1 19
  150.0006 0.7 13
//