ACCESSION: MSBNK-BAFG-CSL2311108370
RECORD_TITLE: Tiapride; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-003r-2900000000-d7b3fcac32fff245cf59
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  44.0607 3.5 20
  45.0453 3.3 19
  65.0453 10 57
  66.0529 1.8 10
  72.086 3.5 20
  76.0364 36.1 208
  77.0436 24.9 143
  78.0514 65.9 380
  78.9903 2.1 12
  79.0571 13.8 79
  81.0385 2 11
  90.037 3.6 20
  91.0205 7.2 41
  91.0571 4.9 28
  92.0278 2 11
  93.0369 2.4 13
  94.0436 5 28
  97.0141 2.2 12
  100.1142 4.1 23
  103.044 4.7 27
  104.0511 39.5 228
  105.0356 12.7 73
  105.0584 25.5 147
  106.0427 13 75
  106.0669 6.2 35
  107.0142 12.5 72
  107.0507 7.6 43
  109.0124 6.4 36
  110.0202 2.5 14
  117.0576 2.7 15
  118.0301 3.5 20
  119.0143 12 69
  122.0363 3.6 20
  132.045 9.1 52
  133.0529 83.9 484
  134.0373 172.9 999
  135.0072 5 28
  148.0764 3.1 17
  154.9801 9.2 53
  155.0176 4.8 27
  162.0553 44.5 257
  170.0035 1.9 10
  177.0794 57.2 330
  178.0501 21.8 125
  181.9905 3.4 19
  182.9739 1.9 10
  183.0212 5.7 32
  185.0258 4.8 27
  197.9979 2.1 12
  212.0372 5.8 33
  213.0223 56.2 324
//