ACCESSION: MSBNK-BAFG-CSL2311095574
RECORD_TITLE: Sulpiride; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-03e9-9820000000-030c33b4d7234f63721c
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  42.0427 1.4 41
  51.0292 0.7 20
  52.0364 1.5 44
  53.0474 0.4 11
  55.0594 3.6 106
  56.0559 6.7 198
  58.0714 8.1 240
  65.0429 2.5 74
  67.0587 2.9 85
  68.0517 0.7 20
  70.0696 3.5 103
  74.018 1.2 35
  75.0262 13.9 412
  76.0327 2.9 85
  77.0413 3.3 97
  78.0497 4.9 145
  79.0195 0.5 14
  79.0432 3.6 106
  79.0604 0.4 11
  80.0511 1.4 41
  81.0386 1.4 41
  82.0667 3.6 106
  82.9971 0.7 20
  83.0762 0.6 17
  84.083 33.7 999
  86.0113 0.5 14
  90.0355 1.6 47
  91.0185 1.8 53
  92.0507 1.5 44
  94.0677 0.7 20
  95.0508 1.4 41
  96.0806 0.9 26
  97.0863 0.6 17
  98.097 16.9 500
  103.0183 0.5 14
  104.0274 1.8 53
  105.0329 1.7 50
  106.0389 1.5 44
  106.0513 0.5 14
  107.0122 3.7 109
  107.0363 7.9 234
  108.0234 1.2 35
  108.0439 6.9 204
  109.0281 4.4 130
  110.0952 2.5 74
  110.9954 0.7 20
  112.1118 32.8 972
  119.0128 1.1 32
  133.0272 4.4 130
  134.0357 18.3 542
  135.0036 0.6 17
  136.017 0.7 20
  138.9853 9 266
  154.9791 7.5 222
  156.0117 1.7 50
  170.9977 3.5 103
  182.9712 2 59
  184.0169 4.5 133
  198.9942 4.6 136
  214.0162 32.4 960
//