ACCESSION: MSBNK-Athens_Univ-AU227805
RECORD_TITLE: Tiapride; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 3.156 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$FOCUSED_ION: BASE_PEAK 329.1528
MS$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: splash10-03di-0690000000-43922771d70170630c65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0068 C6H3O3+ 1 123.0077 -6.75
132.0434 C8H6NO+ 3 132.0444 -7.42
133.0514 C8H7NO+ 3 133.0522 -5.83
134.0355 C8H6O2+ 3 134.0362 -5.57
134.0582 C5H10O4+ 3 134.0574 6.3
135.039 C7[13]CH6O2+ 1 135.0401 -8.1
148.0741 C6H12O4+ 3 148.073 7.6
154.9782 C6H3O3S+ 1 154.9797 -9.91
162.0539 C9H8NO2+ 1 162.055 -6.62
163.0572 C8[13]CH8NO2+ 1 163.0589 -9.96
165.0409 C8H7NO3+ 3 165.042 -6.69
166.0248 C8H6O4+ 2 166.0261 -7.57
170.0021 C13N+ 4 170.0025 -2.45
173.0257 C13H3N+ 4 173.026 -1.69
177.0778 C10H11NO2+ 2 177.0784 -3.81
178.0489 C9H8NO3+ 4 178.0499 -5.65
178.0808 C9[13]CH11NO2+ 1 178.0823 -8.51
181.9898 C7H4NO3S+ 3 181.9906 -4.61
183.0212 C7H7N2O2S+ 3 183.0223 -6.11
185.0256 C14H3N+ 4 185.026 -1.99
209.0675 C10H11NO4+ 4 209.0683 -3.76
210.0706 C9[13]CH11NO4+ 1 210.0722 -7.62
212.0371 C15H4N2+ 4 212.0369 0.88
213.0211 C9H9O4S+ 4 213.0216 -2.14
214.0244 C8[13]CH9O4S+ 1 214.0255 -5.31
215.0175 C9H9O4[34]S+ 1 215.018 -2.16
226.0161 C15H2N2O+ 4 226.0162 -0.35
230.0473 C15H6N2O+ 4 230.0475 -0.75
241.0399 C10H11NO4S+ 3 241.0403 -1.67
256.0636 C11H14NO4S+ 3 256.0638 -0.75
257.0662 C10[13]CH14NO4S+ 1 257.0677 -5.74
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
123.0068 6584 5
132.0434 12024 9
133.0514 228592 176
134.0355 231140 178
134.0582 35700 27
135.039 17152 13
148.0741 7248 5
154.9782 6496 5
162.0539 98956 76
163.0572 9236 7
165.0409 11072 8
166.0248 41096 31
170.0021 7116 5
173.0257 7012 5
177.0778 407012 314
178.0489 69428 53
178.0808 32860 25
181.9898 8504 6
183.0212 38580 29
185.0256 34396 26
209.0675 92992 71
210.0706 8432 6
212.0371 205804 159
213.0211 1291484 999
214.0244 87284 67
215.0175 34956 27
226.0161 36328 28
230.0473 31560 24
241.0399 43320 33
256.0636 111296 86
257.0662 14628 11
//
