ACCESSION: MSBNK-BAFG-CSL2311108363
RECORD_TITLE: Tiapride; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-004i-9000000000-456770aaa472ee5f4da4
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  44.0634 1 120
  52.0403 1.7 204
  53.0126 0.9 108
  56.0576 0.5 60
  58.0716 0.8 96
  65.0463 1 120
  66.0521 0.5 60
  68.9867 0.6 72
  73.0126 0.7 84
  74.0209 6.6 794
  75.0271 3.6 433
  76.0358 8.3 999
  77.0433 7.9 950
  78.0494 1.7 204
  79.0224 0.8 96
  79.045 0.7 84
  89.0421 0.9 108
  90.0349 0.4 48
  91.02 1.6 192
  91.0564 0.8 96
  104.05 0.9 108
//