ACCESSION: MSBNK-BAFG-CSL2311108358
RECORD_TITLE: Tiapride; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004i-9400000000-8d4156962a272e03c37a
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  44.0614 3 64
  45.042 0.9 19
  55.0256 0.6 12
  58.0762 0.5 10
  64.037 1 21
  65.0451 6.2 134
  66.0517 1.2 25
  72.0855 1.4 30
  74.02 2.2 47
  75.0271 2.9 62
  76.0367 46.2 999
  77.0438 33.3 720
  78.0511 31.1 672
  79.0221 8.6 185
  79.0459 2.6 56
  79.0581 3 64
  80.0532 0.7 15
  81.0366 0.7 15
  84.0074 0.6 12
  86.0995 1 21
  89.0425 1.3 28
  90.0368 7.8 168
  91.0211 18.1 391
  91.0448 1.1 23
  91.0572 1.6 34
  92.0293 1.5 32
  92.0506 0.5 10
  93.0367 0.8 17
  94.0446 0.9 19
  94.9965 0.8 17
  97.0141 0.9 19
  100.1157 0.8 17
  103.0446 4.6 99
  104.0296 1.3 28
  104.0512 20.1 434
  105.0351 8.8 190
  105.0588 3 64
  106.0328 3.2 69
  106.0666 2.3 49
  107.0148 4.4 95
  109.0132 1 21
  110.0202 0.5 10
  110.9902 0.8 17
  116.0503 0.7 15
  117.0586 1.1 23
  118.0301 1.9 41
  119.0142 9.2 198
  120.0244 0.6 12
  122.9904 0.5 10
  132.0448 2.9 62
  133.0289 1.2 25
  133.0547 3.3 71
  134.0377 10.3 222
  134.0598 1.9 41
  135.0115 0.8 17
  154.9789 0.7 15
  162.0552 1.4 30
  178.0512 0.5 10
//