ACCESSION: MSBNK-BAFG-CSL2311095583
RECORD_TITLE: Sulpiride; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004i-9000000000-7a0d3e586c35b9cf0174
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  42.0425 1.9 147
  51.0302 3 232
  52.0372 2.7 209
  55.0597 0.9 69
  56.0562 3.9 302
  58.0708 3.1 240
  65.0427 1.7 131
  67.0477 0.6 46
  68.0513 0.8 61
  70.0689 3.2 247
  74.019 4 309
  75.0267 12.9 999
  76.0345 6 464
  77.0403 2.6 201
  78.037 1.1 85
  78.0489 2.2 170
  79.0196 2.3 178
  79.0454 1.3 100
  80.0524 0.5 38
  82.0682 1.5 116
  84.0829 5.5 425
  91.0185 6.4 495
  96.0807 0.6 46
  98.0977 4.2 325
  107.013 2.3 178
  112.1114 1.1 85
  154.9785 0.7 54
  154.9916 0.6 46
//