ACCESSION: MSBNK-BAFG-CSL2311108359
RECORD_TITLE: Tiapride; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-9600000000-794da47b985b1a36ebb3
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  44.0601 2.6 45
  45.044 2.6 45
  52.0398 4.9 85
  55.0248 0.6 10
  64.0359 0.9 15
  65.0453 7.6 132
  66.0521 1.3 22
  72.0865 1.7 29
  74.0221 1.3 22
  75.0277 3 52
  76.0359 57.1 999
  77.0433 36.4 636
  78.051 48.8 853
  78.9902 0.9 15
  79.0214 9 157
  79.0512 7.6 132
  80.0553 0.7 12
  81.0368 1 17
  84.0076 0.9 15
  86.1008 0.7 12
  89.0421 1.2 20
  90.0367 7.2 125
  91.0207 18.6 325
  91.0585 3.4 59
  92.0295 1.5 26
  93.0359 1.2 20
  94.043 1.4 24
  97.0106 1.1 19
  100.1151 1.3 22
  103.0434 6.4 111
  104.0271 2 34
  104.051 29.4 514
  105.0356 13 227
  105.0583 6.1 106
  106.031 3.9 68
  106.0447 2 34
  106.0673 4.3 75
  107.0126 7.5 131
  107.0483 1.4 24
  109.0106 1.5 26
  110.0185 0.8 13
  110.9938 0.9 15
  117.0595 1.6 27
  118.0307 2.4 41
  119.0142 13 227
  120.0218 0.6 10
  120.0447 0.6 10
  122.9892 0.7 12
  132.0442 5.9 103
  133.0286 1.3 22
  133.0526 12.9 225
  134.0364 27.9 488
  134.0588 3.5 61
  135.0087 1.8 31
  154.9799 3.3 57
  162.0549 5.8 101
  177.0755 2.4 41
  178.0512 1.7 29
  213.0186 1.4 24
//