ACCESSION: MSBNK-BAFG-CSL2311108367
RECORD_TITLE: Tiapride; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-03gi-1930000000-20dfaead4d552b08fdca
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  45.0444 3.2 13
  65.0446 7.9 33
  72.0868 4.1 17
  74.1005 3 12
  76.0353 15.6 66
  77.0433 14.3 61
  78.051 38.2 163
  78.9898 4.7 20
  79.0222 2.9 12
  79.0588 8.1 34
  91.0569 4.8 20
  94.0443 5.1 21
  100.1139 7.1 30
  103.0431 2.7 11
  104.0505 23 98
  105.0581 29.6 126
  106.0422 13.5 57
  106.0663 4.8 20
  107.0128 4.3 18
  107.05 11.1 47
  109.0119 7.3 31
  119.0135 5.5 23
  122.0368 5.9 25
  132.0444 9.3 39
  133.0526 123.6 529
  134.0369 183.8 788
  135.0088 3 12
  148.0761 4.3 18
  154.9786 4.3 18
  155.0166 10 42
  162.0554 55.9 239
  170.0034 4.5 19
  177.0786 145.5 623
  178.0499 41.5 177
  181.9918 5 21
  183.0217 14.8 63
  185.0272 15.6 66
  197.9986 4.3 18
  212.037 46 197
  213.0217 233 999
  226.0162 10.1 43
  241.0414 9.2 39
  256.0644 12.3 52
//