ACCESSION: MSBNK-BAFG-CSL2311095581
RECORD_TITLE: Sulpiride; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-06si-9500000000-22ba5cdb29be8048a9c2
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  42.0451 1.8 83
  44.0606 0.5 23
  51.0296 1.8 83
  52.0379 2.1 97
  53.0451 0.6 27
  56.0558 8.2 381
  58.0701 6.1 283
  65.044 2.6 120
  67.0586 1.9 88
  68.056 1 46
  70.0681 4.5 209
  74.0167 1.3 60
  75.0255 15.3 710
  76.0329 4.2 195
  77.0418 3.3 153
  78.0479 5.4 250
  79.0218 1.4 65
  79.0441 4.1 190
  80.0519 1.2 55
  81.036 0.8 37
  82.0671 2.8 130
  82.9972 0.5 23
  83.083 0.4 18
  84.0832 21.5 999
  86.0082 0.5 23
  90.0346 1 46
  91.0191 3.7 171
  92.0513 1 46
  94.0643 0.4 18
  95.0483 0.8 37
  96.0824 0.7 32
  97.0912 0.6 27
  98.0967 13.9 645
  98.9894 0.4 18
  103.0164 0.6 27
  104.0255 1.5 69
  105.0335 1.9 88
  106.0273 0.7 32
  106.0398 1 46
  107.0125 5.9 274
  107.0358 4.7 218
  108.021 0.9 41
  108.0437 3 139
  109.0278 2.6 120
  110.0962 1.8 83
  110.9868 0.7 32
  112.111 15.7 729
  119.0129 1.5 69
  133.0283 2.4 111
  134.0353 10.6 492
  135.0063 1.1 51
  135.0316 0.6 27
  136.0115 0.5 23
  138.9849 3.5 162
  154.9788 7.7 357
  156.014 0.4 18
  170.9965 1.5 69
  182.9736 0.9 41
  184.0159 1.3 60
  198.9934 1.4 65
  199.0118 0.6 27
  214.0156 7.6 353
//