ACCESSION: MSBNK-Eawag-EQ302805
RECORD_TITLE: Tiapride; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-03di-0690000000-37fc0504835723e81e17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 0.58
67.0542 C5H7+ 1 67.0542 -0.1
72.0807 C4H10N+ 1 72.0808 -1.19
74.0963 C4H12N+ 1 74.0964 -1.29
77.0385 C6H5+ 1 77.0386 -1.38
78.0463 C6H6+ 1 78.0464 -0.92
78.9848 CH3O2S+ 1 78.9848 -0.85
79.0541 C6H7+ 1 79.0542 -1.48
81.0335 C5H5O+ 1 81.0335 -0.14
86.0964 C5H12N+ 1 86.0964 -0.88
91.0542 C7H7+ 1 91.0542 -0.62
93.0336 C6H5O+ 1 93.0335 0.63
94.0413 C6H6O+ 1 94.0413 -0.49
95.0491 C6H7O+ 1 95.0491 -0.85
99.0263 C5H7S+ 1 99.0263 -0.28
100.112 C6H14N+ 1 100.1121 -0.56
104.0495 C7H6N+ 1 104.0495 0.04
105.0335 C7H5O+ 1 105.0335 -0.2
105.0572 C7H7N+ 1 105.0573 -0.86
106.0412 C7H6O+ 1 106.0413 -1
106.065 C7H8N+ 1 106.0651 -1.37
107.0127 C6H3O2+ 1 107.0128 -0.61
107.0491 C7H7O+ 1 107.0491 -0.01
108.0205 C6H4O2+ 1 108.0206 -1.12
109.0105 C6H5S+ 1 109.0106 -1.26
109.0284 C6H5O2+ 1 109.0284 -0.15
110.0183 C6H6S+ 1 110.0185 -1.39
121.0646 C8H9O+ 2 121.0648 -1.58
122.0235 C6H4NO2+ 1 122.0237 -0.94
122.036 C7H6O2+ 1 122.0362 -1.73
123.0076 C6H3O3+ 1 123.0077 -0.65
123.0439 C7H7O2+ 1 123.0441 -1.35
124.0516 C7H8O2+ 1 124.0519 -2.51
132.0443 C8H6NO+ 1 132.0444 -0.53
133.0521 C8H7NO+ 1 133.0522 -0.57
134.0361 C8H6O2+ 2 134.0362 -1.2
134.0599 C8H8NO+ 1 134.06 -1.12
136.0395 C7H6NO2+ 1 136.0393 1.14
137.0234 C7H5O3+ 1 137.0233 0.65
148.0392 C8H6NO2+ 1 148.0393 -0.91
148.0755 C9H10NO+ 1 148.0757 -1.08
150.0311 C8H6O3+ 1 150.0311 -0.17
153.0003 C7H5O2S+ 1 153.0005 -1.42
154.0081 C7H6O2S+ 1 154.0083 -1.44
154.9795 C6H3O3S+ 1 154.9797 -1.62
162.0548 C9H8NO2+ 1 162.055 -0.77
165.042 C8H7NO3+ 1 165.042 -0.57
166.0259 C8H6O4+ 1 166.0261 -0.78
170.003 C7H6O3S+ 2 170.0032 -1.33
173.0264 C7H9O3S+ 2 173.0267 -1.51
177.0783 C10H11NO2+ 1 177.0784 -0.96
178.0497 C9H8NO3+ 1 178.0499 -0.9
180.0654 C9H10NO3+ 1 180.0655 -0.66
181.9903 C7H4NO3S+ 1 181.9906 -2.09
183.0223 C7H7N2O2S+ 2 183.0223 -0.08
185.0266 C8H9O3S+ 2 185.0267 -0.22
197.0138 C8H7NO3S+ 2 197.0141 -1.8
209.0682 C10H11NO4+ 1 209.0683 -0.43
212.0375 C9H10NO3S+ 2 212.0376 -0.43
213.0214 C9H9O4S+ 2 213.0216 -1.01
216.0086 C14H2NO2+ 1 216.008 2.52
226.0167 C9H8NO4S+ 2 226.0169 -0.64
230.048 C9H12NO4S+ 2 230.0482 -0.76
241.0401 C10H11NO4S+ 1 241.0403 -1.12
256.0636 C11H14NO4S+ 1 256.0638 -0.8
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
65.0386 1230858.4 11
66.0464 127211.7 1
67.0542 327322.1 3
72.0807 2016387.6 19
74.0963 2584956.3 24
77.0385 120444.7 1
78.0463 2719334.9 26
78.9848 1383246.2 13
79.0541 771729.4 7
81.0335 299699.8 2
86.0964 349012.4 3
91.0542 730113.4 7
93.0336 106194 1
94.0413 808687.5 7
95.0491 681334.5 6
99.0263 301132.5 2
100.112 3540540.4 33
104.0495 1399923.7 13
105.0335 1020092.8 9
105.0572 3590479 34
106.0412 1554604.6 14
106.065 394158.5 3
107.0127 430492.4 4
107.0491 1703268.8 16
108.0205 313106.6 3
109.0105 1018912.8 9
109.0284 177290.7 1
110.0183 148554 1
121.0646 372557.3 3
122.0235 516891.9 4
122.036 947257.9 9
123.0076 1674270.9 16
123.0439 831505.3 7
124.0516 536425.8 5
132.0443 1429990 13
133.0521 25199984.1 241
134.0361 12719386.3 122
134.0599 5644308.4 54
136.0395 138459.1 1
137.0234 414072.7 3
148.0392 174092.5 1
148.0755 698254 6
150.0311 459149 4
153.0003 139597.1 1
154.0081 189096 1
154.9795 357443 3
162.0548 5657558.7 54
165.042 1789385.5 17
166.0259 8201513.6 78
170.003 323464.3 3
173.0264 1137888 10
177.0783 23300671.6 223
178.0497 4479821.4 43
180.0654 638926.9 6
181.9903 357276.7 3
183.0223 3424654.3 32
185.0266 4902470.7 47
197.0138 325513.6 3
209.0682 12724552.9 122
212.0375 31548830.5 302
213.0214 104046337.1 999
216.0086 443438.8 4
226.0167 4040488 38
230.048 2277580 21
241.0401 5947148.2 57
256.0636 19327318.6 185
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