ACCESSION: MSBNK-BAFG-CSL2311095572
RECORD_TITLE: Sulpiride; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00b9-9000000000-abc5b9186259b98666aa
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  42.0433 1.4 148
  51.0298 3.4 361
  52.0364 1.5 159
  55.0573 0.4 42
  56.0548 1.7 180
  56.0663 0.7 74
  58.0697 1.8 191
  62.0295 0.5 53
  65.0419 0.5 53
  67.044 0.4 42
  67.0559 0.5 53
  68.0544 0.5 53
  70.069 2.6 276
  74.018 5.8 616
  75.026 9.4 999
  76.0336 3.9 414
  77.0432 1.5 159
  78.0443 0.9 95
  79.0215 1.1 116
  80.0521 0.5 53
  82.0667 1.1 116
  84.0822 1.5 159
  91.0192 2.3 244
  96.079 0.6 63
  98.0953 1.3 138
  98.1062 0.5 53
//