ACCESSION: MSBNK-BAFG-CSL2311108365
RECORD_TITLE: Tiapride; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
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$NAME: Tiapride
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₂₄N₂O₄S
CH$EXACT_MASS: 328.1457
CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC
CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)
CH$LINK: CAS 51012-32-9
CH$LINK: INCHIKEY JTVPZMFULRWINT-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 4.856 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 329.153
MS$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$SPLASH: splash10-0059-6900000000-68d838e198143e6c028d
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  44.0604 2.7 35
  45.0446 2.3 30
  64.0359 0.9 11
  65.0458 9 118
  66.0526 1.1 14
  72.086 2 26
  75.0276 1.6 21
  76.0357 49.4 648
  77.0436 28.9 379
  78.0513 60 787
  78.99 0.9 11
  79.0223 4.5 59
  79.055 11.6 152
  81.0369 1.7 22
  84.0051 1.1 14
  89.0429 1 13
  90.0363 5.8 76
  91.0205 13 170
  91.0576 2 26
  92.0284 2.5 32
  93.0365 1.7 22
  94.0431 2.4 31
  97.012 1 13
  100.1149 1.7 22
  103.043 5.6 73
  104.0513 37.5 492
  105.0347 19 249
  105.058 13.3 174
  106.041 7.9 103
  106.0662 5.4 70
  107.0135 8.8 115
  107.05 2.6 34
  109.0116 3.2 42
  109.0277 1.1 14
  110.0205 2.5 32
  116.0495 1.2 15
  117.0579 2.4 31
  118.03 3.4 44
  119.0136 14.4 189
  122.0384 1.1 14
  122.9924 1 13
  132.045 7.5 98
  133.0284 1.7 22
  133.0527 36.7 481
  134.0369 76.1 999
  135.0078 2.9 38
  148.078 1.2 15
  154.9798 6 78
  155.0173 1.2 15
  162.0552 16.6 217
  177.0788 13 170
  178.0492 6.8 89
  181.9913 1.1 14
  182.9742 1.2 15
  183.0253 0.8 10
  185.0285 1.2 15
  213.0198 7.1 93
//