ACCESSION: MSBNK-Athens_Univ-AU227802
RECORD_TITLE: Tiapride; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2278

CH$NAME: Tiapride
CH$NAME: N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₄N₂O₄S
CH$EXACT_MASS: 328.1456782
CH$SMILES: CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C
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$LINK: CHEBI 94666
CH$LINK: KEGG D08590
CH$LINK: PUBCHEM CID:5467
CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5268
CH$LINK: COMPTOX DTXSID0023664

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.247 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 329.1529
MS$FOCUSED_ION: PRECURSOR_M/Z 329.153
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0a4i-0094000000-eb63cd5ac2b0c8f6379c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  213.0203 C15H3NO+ 4 213.0209 -2.83
  256.0636 C11H14NO4S+ 3 256.0638 -0.82
  257.0664 C10[13]CH14NO4S+ 1 257.0677 -5.21
  258.0606 C11H14NO4[34]S+ 1 258.0601 1.78
  329.1529 C15H25N2O4S+ 1 329.153 -0.1
  330.1559 C14[13]CH25N2O4S+ 1 330.1569 -2.85
  331.151 C15H25N2O4[34]S+ 1 331.1493 5.26
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  213.0203 24476 10
  256.0636 2329248 999
  257.0664 233780 100
  258.0606 64312 27
  329.1529 1151076 493
  330.1559 151840 65
  331.151 39544 16
//