ACCESSION: MSBNK-BAFG-CSL2311108362
RECORD_TITLE: Tiapride; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-08fr-0390000000-04a1dc24609e5231ef54
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  74.1017 7.7 30
  76.0347 2.9 11
  78.0511 7.7 30
  100.1136 9.6 37
  104.0516 5.5 21
  105.0583 6.2 24
  106.0421 5.5 21
  107.0503 3.5 13
  132.0457 3.2 12
  133.0533 42.6 166
  134.0374 41.9 163
  134.0595 6.6 25
  155.0158 4.7 18
  162.0562 16.7 65
  177.0789 71.5 279
  178.0502 13.1 51
  183.0217 5.5 21
  185.0273 12.6 49
  212.0382 123.3 482
  213.0214 220.4 862
  226.0169 12.1 47
  241.0411 24.4 95
  256.0637 255.4 999
  329.1528 43.1 168
//