ACCESSION: MSBNK-BAFG-CSL2311095571
RECORD_TITLE: Sulpiride; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
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$NAME: Sulpiride
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₂₃N₃O₄S
CH$EXACT_MASS: 341.1409
CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O
CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
CH$LINK: CAS 15676-16-1
CH$LINK: INCHIKEY BGRJTUBHPOOWDU-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4.958 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 342.1482
MS$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$SPLASH: splash10-03di-6960000000-0b2a83d2250f8dc030e8
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  55.0608 3.5 23
  56.0549 7.9 53
  58.0708 15.3 104
  65.0423 1.9 12
  67.0573 2.6 17
  70.0684 2.6 17
  75.0246 10.4 70
  77.0402 3.6 24
  78.0495 2.6 17
  79.0434 2.1 14
  82.0668 3.7 25
  84.0826 58.3 397
  92.0504 1.9 12
  95.0497 2.3 15
  98.0966 31.3 213
  105.034 2 13
  106.0396 1.7 11
  107.0111 2.2 14
  107.0375 6.8 46
  108.0445 11 74
  109.0286 7.1 48
  110.0956 4.2 28
  112.1117 90 613
  133.0272 10.1 68
  134.0358 20.5 139
  138.9846 12.8 87
  154.978 4.7 32
  156.0106 4.9 33
  170.9968 5.5 37
  184.0163 13.9 94
  198.9931 7.6 51
  214.0157 146.6 999
//