ACCESSION: MSBNK-BAFG-CSL2311107826
RECORD_TITLE: Amisulpride; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0002-1900000000-43db818fec878a9206bf
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  56.0559 10.7 20
  58.0703 7.8 15
  65.0423 7.8 15
  66.0509 47.1 90
  78.0371 8.9 17
  81.0357 5.9 11
  82.9977 9.4 18
  84.0835 62.4 120
  85.0125 9 17
  91.0435 14.6 28
  92.051 16 30
  93.0586 18.2 35
  94.0417 13.8 26
  96.0455 7.4 14
  98.0973 9.7 18
  106.0288 15.4 29
  107.0134 22.4 43
  107.0362 12.5 24
  107.9903 24.2 46
  108.0446 24.8 47
  110.0062 34.2 65
  112.0218 7.2 13
  112.1127 75.5 145
  113.0055 8.1 15
  120.0447 22.9 44
  121.0527 85.8 165
  122.0362 71.4 137
  124.0393 6.8 13
  124.9933 15.9 30
  132.0084 84.5 162
  135.9853 7.5 14
  138.0004 18.9 36
  140.0168 69.9 134
  147.0317 124.9 240
  148.0033 5.9 11
  149.0478 277 534
  150.0006 17.5 33
  150.0545 10.7 20
  152.9876 7.1 13
  163.0267 7.1 13
  168.0119 179.3 345
  177.9957 65 125
  196.0068 517.9 999
  214.017 23.1 44
  242.048 38.4 74
//