ACCESSION: MSBNK-BAFG-CSL2311107828
RECORD_TITLE: Amisulpride; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-000t-3900000000-012789ebc28b3cdd0c4d
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  42.0423 2.4 16
  51.0296 1.9 12
  52.025 2 13
  53.007 3.9 26
  53.0449 3.6 24
  54.0391 6.7 45
  55.0598 3.8 25
  56.0555 11.4 77
  58.0703 8.1 55
  58.9999 3.8 25
  64.0346 3.1 21
  65.0431 18.3 124
  66.0513 80.8 551
  67.0459 8.5 58
  68.0165 5.3 36
  68.0535 4.6 31
  68.9834 7.9 53
  69.9906 2.9 19
  70.0688 4 27
  70.9975 3 20
  74.994 3.3 22
  76.0203 4.1 27
  77.0295 2.1 14
  77.0419 3.1 21
  78.0373 16 109
  79.0197 2.6 17
  79.0445 8.1 55
  80.0159 3.9 26
  80.0527 5 34
  81.0362 8.2 55
  82.0317 1.9 12
  82.0678 4.9 33
  82.9973 15.4 105
  84.0837 49.4 337
  84.9765 2.2 15
  85.0128 9.3 63
  86.9926 1.8 12
  89.0285 1.7 11
  90.0358 2.8 19
  91.0437 26.6 181
  92.0513 28.8 196
  93.0238 2.6 17
  93.0592 22.6 154
  94.0313 5 34
  94.0419 12.2 83
  94.0656 2.5 17
  94.9959 4.1 27
  96.0455 6.4 43
  96.9992 8.2 55
  97.0112 3.4 23
  97.9835 5.4 36
  98.0058 2.6 17
  98.0971 10.5 71
  98.9907 4.1 27
  104.0144 8.5 58
  106.0297 30.4 207
  107.0142 40.4 275
  107.0361 15.7 107
  107.991 27.6 188
  108.0447 19.5 133
  109.0274 1.5 10
  110.0066 31.1 212
  110.0968 2.6 17
  111.9864 4.1 27
  112.0225 4.4 30
  112.1128 38.6 263
  113.006 8.1 55
  117.0217 1.5 10
  119.0363 3 20
  119.9912 3.1 21
  120.0454 35.8 244
  121.0532 88.1 601
  122.0074 2 13
  122.0367 70.3 479
  124.0396 4.1 27
  124.9939 22.3 152
  132.0092 142.4 971
  133.0222 2.6 17
  134.0242 1.5 10
  135.0317 4 27
  135.9859 7.2 49
  138.0019 12.1 82
  139.0087 4.2 28
  140.017 45.7 311
  141.001 4.1 27
  147.0324 79.2 540
  148.0036 9.8 66
  148.0391 5 34
  149.048 146.4 999
  150.0012 19.6 133
  150.0333 2.6 17
  150.055 6 40
  152.9882 8 54
  163.0273 5.1 34
  168.0122 82.5 562
  177.9963 31.9 217
  196.0076 126.6 863
  214.0169 3.8 25
  242.0494 3 20
//