ACCESSION: MSBNK-Eawag-EQ302806
RECORD_TITLE: Tiapride; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3028
CH$NAME: Tiapride
CH$NAME: N-(2-diethylaminoethyl)-2-methoxy-5-methylsulfonyl-benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H24N2O4S
CH$EXACT_MASS: 328.14568
CH$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$LINK: PUBCHEM
CID:5467
CH$LINK: INCHIKEY
JTVPZMFULRWINT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5268
CH$LINK: COMPTOX
DTXSID0023664
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
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: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03e9-1930000000-612cdc3e15572ae24953
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.99 CH3OS+ 1 62.9899 1.24
65.0385 C5H5+ 1 65.0386 -0.56
66.0464 C5H6+ 1 66.0464 -0.63
67.0542 C5H7+ 1 67.0542 -0.7
72.0807 C4H10N+ 1 72.0808 -0.77
74.0963 C4H12N+ 1 74.0964 -1.56
76.0306 C6H4+ 1 76.0308 -1.73
77.0385 C6H5+ 1 77.0386 -0.47
78.0464 C6H6+ 1 78.0464 -0.66
78.9847 CH3O2S+ 1 78.9848 -1.1
79.0179 C5H3O+ 1 79.0178 0.49
79.0417 C5H5N+ 1 79.0417 -0.01
79.0541 C6H7+ 1 79.0542 -1.1
81.0334 C5H5O+ 1 81.0335 -0.76
86.0965 C5H12N+ 1 86.0964 0.86
91.0541 C7H7+ 1 91.0542 -1.06
93.0333 C6H5O+ 1 93.0335 -1.63
94.0413 C6H6O+ 1 94.0413 -0.6
95.0491 C6H7O+ 1 95.0491 -0.75
99.0263 C5H7S+ 1 99.0263 0.02
100.112 C6H14N+ 1 100.1121 -0.36
104.0494 C7H6N+ 1 104.0495 -0.53
105.0334 C7H5O+ 1 105.0335 -0.49
105.0572 C7H7N+ 1 105.0573 -0.77
106.0413 C7H6O+ 1 106.0413 -0.44
106.0651 C7H8N+ 1 106.0651 -0.43
107.0127 C6H3O2+ 1 107.0128 -0.71
107.0491 C7H7O+ 1 107.0491 -0.67
108.0206 C6H4O2+ 1 108.0206 0.09
109.0106 C6H5S+ 1 109.0106 -0.07
109.0283 C6H5O2+ 1 109.0284 -0.7
110.0184 C6H6S+ 1 110.0185 -0.93
110.0363 C6H6O2+ 1 110.0362 0.63
120.0443 C7H6NO+ 1 120.0444 -1.17
121.0648 C8H9O+ 1 121.0648 -0.09
122.0235 C6H4NO2+ 1 122.0237 -1.19
122.0362 C7H6O2+ 1 122.0362 -0.58
123.0075 C6H3O3+ 1 123.0077 -1.3
123.0439 C7H7O2+ 1 123.0441 -1.43
124.0517 C7H8O2+ 1 124.0519 -1.62
125.0055 C6H5OS+ 1 125.0056 -0.42
132.0444 C8H6NO+ 1 132.0444 -0.08
133.0522 C8H7NO+ 1 133.0522 -0.34
134.0361 C8H6O2+ 2 134.0362 -0.68
134.0599 C8H8NO+ 1 134.06 -0.9
135.0438 C8H7O2+ 2 135.0441 -1.75
136.0392 C7H6NO2+ 1 136.0393 -0.84
137.0233 C7H5O3+ 1 137.0233 0.22
141.0183 C6H5O4+ 1 141.0182 0.32
148.0392 C8H6NO2+ 1 148.0393 -0.64
148.0757 C9H10NO+ 1 148.0757 -0.21
149.0469 C8H7NO2+ 1 149.0471 -1.54
150.031 C8H6O3+ 1 150.0311 -0.97
153.0006 C7H5O2S+ 1 153.0005 1.07
153.0181 C7H5O4+ 1 153.0182 -0.75
154.0082 C7H6O2S+ 1 154.0083 -0.4
154.9796 C6H3O3S+ 1 154.9797 -0.98
162.0548 C9H8NO2+ 1 162.055 -0.65
165.042 C8H7NO3+ 1 165.042 -0.45
166.026 C8H6O4+ 1 166.0261 -0.6
170.0031 C7H6O3S+ 2 170.0032 -0.74
173.0266 C7H9O3S+ 2 173.0267 -0.53
177.0783 C10H11NO2+ 1 177.0784 -0.68
178.0497 C9H8NO3+ 1 178.0499 -0.84
180.0655 C9H10NO3+ 1 180.0655 -0.16
181.9905 C7H4NO3S+ 1 181.9906 -0.55
183.0222 C7H7N2O2S+ 2 183.0223 -0.19
185.0266 C8H9O3S+ 2 185.0267 -0.6
197.0146 C8H7NO3S+ 1 197.0141 2.56
209.0681 C10H11NO4+ 1 209.0683 -0.62
212.0375 C9H10NO3S+ 2 212.0376 -0.57
213.0214 C9H9O4S+ 2 213.0216 -0.73
216.0087 C14H2NO2+ 1 216.008 3.03
226.0168 C9H8NO4S+ 2 226.0169 -0.33
230.0482 C9H12NO4S+ 2 230.0482 0.19
241.0403 C10H11NO4S+ 1 241.0403 -0.08
256.0641 C11H14NO4S+ 1 256.0638 1.11
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
62.99 164755.9 3
65.0385 4224787 82
66.0464 798945.8 15
67.0542 558829.6 10
72.0807 2376800.1 46
74.0963 1376474 26
76.0306 2097792.9 40
77.0385 477668.6 9
78.0464 10536800.1 205
78.9847 1930914.8 37
79.0179 580561.3 11
79.0417 536546.2 10
79.0541 2236290.4 43
81.0334 995549.5 19
86.0965 141998.4 2
91.0541 1566416.1 30
93.0333 336765.8 6
94.0413 1741402.1 33
95.0491 2239230.7 43
99.0263 546160.4 10
100.112 2224844.2 43
104.0256 967424.8019 18
104.0494 4759431 92
105.0334 3195556.1 62
105.0572 8634349 168
106.0413 3443351.8 67
106.0651 1129647.1 22
107.0127 1116650.9 21
107.0491 2849799.8 55
108.0206 403785.4 7
109.0106 2244672.2 43
109.0283 1069691.2 20
110.0184 598595.1 11
110.0363 97341.2 1
120.0443 294810.1 5
121.0648 296487.3 5
122.0235 995441.7 19
122.0362 1465286 28
123.0075 3991090.5 77
123.0439 893826.8 17
124.0517 789170 15
125.0055 320340.2 6
132.0444 2056196.2 40
133.0522 26682938.9 520
134.0361 26000053.3 506
134.0599 4985043.4 97
135.0438 142612.7 2
136.0392 654499.1 12
137.0233 1335607.3 26
141.0183 143947.1 2
148.0392 139351.3 2
148.0757 987077.9 19
149.0469 98623 1
150.031 573047.9 11
153.0006 332671 6
153.0181 701874.1 13
154.0082 361676.4 7
154.9796 1365053.2 26
162.0548 11058552.8 215
165.042 4825207.4 94
166.026 19520651.4 380
170.0031 1089688.1 21
173.0266 1608033.3 31
177.0783 20280447.2 395
178.0497 6843042 133
180.0655 489572.3 9
181.9905 989468.2 19
183.0222 3498434.4 68
185.0266 3265608.8 63
197.0146 77737.8 1
209.0681 12363286.6 241
212.0375 8000360.9 156
213.0214 51232925.2 999
216.0087 667208.1 13
226.0168 1919352.8 37
230.0482 434502.5 8
241.0403 1632115.3 31
256.0641 1327032.8 25
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