ACCESSION: MSBNK-BAFG-CSL2311108360
RECORD_TITLE: Tiapride; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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-9200000000-b413721c101091947355
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  44.0599 2.2 59
  45.0448 1 27
  52.0396 6 162
  53.0125 0.8 21
  56.0571 0.4 10
  58.0735 0.6 16
  64.0366 0.7 18
  65.0448 4.4 118
  66.0538 0.9 24
  68.9871 0.4 10
  72.0861 0.7 18
  74.02 2.1 56
  75.027 3.9 105
  76.0358 37 999
  77.0431 26.4 712
  78.051 18.6 502
  79.0224 5.8 156
  79.0443 1.1 29
  79.0569 2 54
  81.037 0.6 16
  86.1025 0.5 13
  89.041 1.5 40
  90.0375 3.9 105
  90.0515 0.6 16
  91.0209 14.1 380
  91.0443 0.5 13
  91.0574 0.8 21
  92.0281 1.2 32
  93.0378 0.4 10
  94.9999 0.4 10
  97.0137 0.5 13
  103.0434 2.8 75
  104.0305 1 27
  104.0505 10.1 272
  105.0356 4.7 126
  105.0566 1.2 32
  106.0313 1.4 37
  106.0668 0.9 24
  107.0116 1.8 48
  109.0121 0.5 13
  116.0489 0.5 13
  117.0584 0.7 18
  118.0277 0.9 24
  119.0137 4.8 129
  132.0453 2.3 62
  133.0509 1.3 35
  134.0355 2.4 64
  134.0588 0.6 16
//
