ACCESSION: MSBNK-BAFG-CSL2311108357
RECORD_TITLE: Tiapride; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-03di-0690000000-c254604460cc1ed1f31e
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0448 4.3 10
  74.1019 4.4 10
  76.0367 4.6 10
  77.0424 5.5 12
  78.0511 14.2 33
  100.1142 12.2 28
  104.0517 10.9 25
  105.0591 13 30
  106.0439 11.4 26
  107.0506 8.3 19
  122.0385 5.6 13
  132.0452 7 16
  133.0534 100.9 238
  134.0382 105.2 248
  155.0179 10.5 24
  162.0566 36.7 86
  177.0798 158.2 373
  178.0513 27.2 64
  183.0232 12.2 28
  185.0272 23.7 55
  212.039 170.9 403
  213.0226 423.1 999
  226.0176 26.1 61
  241.0411 34.9 82
  256.0653 144.4 340
//