ACCESSION: MSBNK-BAFG-CSL2311095584
RECORD_TITLE: Sulpiride; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004i-9100000000-f9def31c9ed641c2abeb
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  51.0315 3.3 225
  52.0378 2.8 191
  53.0453 0.6 41
  55.0605 1.8 123
  56.0556 4.7 321
  58.0703 2.1 143
  58.0788 0.6 41
  65.0422 1.4 95
  67.0556 0.8 54
  68.0529 0.7 47
  70.069 3.7 253
  74.018 2.5 171
  75.0258 14.6 999
  76.0342 6.4 437
  77.0411 2.8 191
  78.0483 3.5 239
  79.0216 2.5 171
  79.043 2 136
  80.0528 0.6 41
  82.0669 1.3 88
  84.0823 7.6 520
  90.0333 0.6 41
  91.0185 6.2 424
  95.0454 0.4 27
  96.0807 0.7 47
  98.0961 5.8 396
  98.9897 0.9 61
  104.0301 0.5 34
  105.0322 0.5 34
  107.0118 3.4 232
  107.0333 0.6 41
  108.0468 0.5 34
  112.1096 3 205
  112.1265 0.5 34
  119.0146 0.9 61
  134.0352 2.1 143
  154.9776 2.3 157
//