ACCESSION: MSBNK-BAFG-CSL2311108361
RECORD_TITLE: Tiapride; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-004i-9100000000-3d6a62398ec9fc0f3682
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  44.0615 1.6 54
  45.0444 0.8 27
  52.0397 4.4 148
  53.0106 0.6 20
  58.0735 0.6 20
  64.0314 0.8 27
  64.0409 0.6 20
  65.0463 3 101
  68.985 0.4 13
  74.0205 3.5 118
  75.0283 3.8 128
  76.0364 29.6 999
  77.0437 22.6 762
  78.0508 11.1 374
  79.0211 4.3 145
  79.0473 1.1 37
  79.0561 0.6 20
  80.0561 0.6 20
  81.0382 0.6 20
  86.1021 0.6 20
  89.0433 1.7 57
  90.0392 3.1 104
  91.0218 10.2 344
  91.0564 1.1 37
  92.0301 0.7 23
  94.9973 0.5 16
  103.0433 1.4 47
  104.0249 0.4 13
  104.0508 6.6 222
  105.035 2.3 77
  105.0604 0.5 16
  106.0291 0.7 23
  107.0139 1.1 37
  109.0105 0.4 13
  117.0586 0.6 20
  119.0142 2.2 74
  132.0432 0.8 27
  134.0386 0.8 27
//