ACCESSION: MSBNK-Athens_Univ-AU227804
RECORD_TITLE: Tiapride; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 3.196 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$FOCUSED_ION: BASE_PEAK 329.1534
MS$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: splash10-08fr-0190000000-64f5409e0f0115afc7b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0511 C8H7NO+ 3 133.0522 -8.34
134.0351 H10N2O4S+ 3 134.0356 -3.61
134.0583 C5H10O4+ 3 134.0574 6.79
162.0535 C9H8NO2+ 2 162.055 -9.2
166.0248 C8H6O4+ 2 166.0261 -7.56
177.0774 C10H11NO2+ 3 177.0784 -5.86
178.0488 C9H8NO3+ 4 178.0499 -6.02
178.0807 C9[13]CH11NO2+ 1 178.0823 -9.02
183.0213 C7H7N2O2S+ 3 183.0223 -5.48
185.0254 C14H3N+ 4 185.026 -3.19
209.0673 C10H11NO4+ 4 209.0683 -4.61
212.0368 C15H4N2+ 4 212.0369 -0.27
213.0209 C9H9O4S+ 4 213.0216 -3.33
214.0246 C8[13]CH9O4S+ 1 214.0255 -4.47
215.0175 C9H9O4[34]S+ 1 215.018 -2.13
226.0161 C15H2N2O+ 4 226.0162 -0.48
230.0472 C15H6N2O+ 4 230.0475 -0.93
241.0395 C10H11NO4S+ 3 241.0403 -3.25
256.0634 C11H14NO4S+ 3 256.0638 -1.49
257.0663 C10[13]CH14NO4S+ 1 257.0677 -5.55
258.0601 C11H14NO4[34]S+ 1 258.0601 -0.34
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
133.0511 92348 58
134.0351 47100 29
134.0583 27484 17
162.0535 25020 15
166.0248 8636 5
177.0774 232580 147
178.0488 20820 13
178.0807 23524 14
183.0213 12044 7
185.0254 23880 15
209.0673 51624 32
212.0368 464320 294
213.0209 1574016 999
214.0246 97292 61
215.0175 38724 24
226.0161 27536 17
230.0472 63400 40
241.0395 81140 51
256.0634 1229472 780
257.0663 112232 71
258.0601 34192 21
//
