ACCESSION: MSBNK-BAFG-CSL2311095586
RECORD_TITLE: Sulpiride; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0059-9300000000-8a8e0b2ec196f573ebed
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  39.0306 0.8 58
  42.0432 1.3 95
  44.0594 0.5 36
  51.0292 2.2 161
  52.0384 2.5 183
  55.0601 1.8 132
  56.0557 5.5 404
  58.0717 4.1 301
  65.0425 2.2 161
  67.0584 0.8 58
  68.055 0.9 66
  70.07 3.7 271
  74.0192 1.7 124
  75.0263 13.5 991
  76.0343 5.4 396
  77.0413 3 220
  78.0492 4.4 323
  79.0186 0.7 51
  79.0448 2.8 205
  80.0512 0.9 66
  81.0336 0.6 44
  82.068 2.5 183
  83.0744 0.4 29
  84.0831 13.6 999
  90.0356 1.1 80
  91.0191 7.5 550
  95.0515 0.4 29
  96.0825 0.8 58
  97.0892 0.7 51
  98.0975 8.7 639
  103.0185 0.4 29
  104.027 1.3 95
  105.036 1.2 88
  106.0395 1 73
  107.0126 4.8 352
  107.0359 2.6 190
  108.0195 0.6 44
  108.0441 1 73
  109.0278 0.5 36
  110.0968 1 73
  110.9868 0.8 58
  112.1118 6.8 499
  119.0115 1.4 102
  133.0289 1.2 88
  134.0342 4.4 323
  135.0091 0.6 44
  138.984 1.1 80
  154.9802 5.4 396
  198.9909 0.7 51
  214.016 0.5 36
//