ACCESSION: MSBNK-Eawag-EQ339906
RECORD_TITLE: Amisulpride N-Oxide; 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 3399
CH$NAME: Amisulpride N-Oxide
CH$NAME: 4-amino-N-[(1-ethyl-1-oxidopyrrolidin-1-ium-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H27N3O5S
CH$EXACT_MASS: 385.16714
CH$SMILES: CC[N+]1(CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC)[O-]
CH$IUPAC: InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
CH$LINK: CAS
71676-01-2
CH$LINK: PUBCHEM
CID:71313372
CH$LINK: INCHIKEY
LLIKIPAUZJTRGB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
29787171
CH$LINK: COMPTOX
DTXSID60747025
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 4.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 386.1742
MS$FOCUSED_ION: PRECURSOR_M/Z 386.1744
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-0002-3900000000-b5d557d7f93633f06d6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.43
51.0229 C4H3+ 1 51.0229 0.07
52.0181 C3H2N+ 1 52.0182 -1.26
53.0022 C3HO+ 1 53.0022 -0.77
53.0386 C4H5+ 1 53.0386 -0.12
54.0338 C3H4N+ 1 54.0338 0.27
55.0178 C3H3O+ 1 55.0178 -0.2
55.0542 C4H7+ 1 55.0542 0.24
56.0495 C3H6N+ 1 56.0495 0.08
57.0336 C3H5O+ 1 57.0335 1.38
57.0699 C4H9+ 1 57.0699 0.41
57.9872 C2H2S+ 1 57.9872 0.13
58.0288 C2H4NO+ 1 58.0287 0.34
58.0652 C3H8N+ 1 58.0651 0.76
58.995 C2H3S+ 1 58.995 -0.3
63.0229 C5H3+ 1 63.0229 -0.26
64.0182 C4H2N+ 1 64.0182 -0.09
64.0307 C5H4+ 1 64.0308 -0.18
65.026 C4H3N+ 1 65.026 -0.47
65.0386 C5H5+ 1 65.0386 0.05
66.0338 C4H4N+ 1 66.0338 -0.24
66.0464 C5H6+ 1 66.0464 -0.02
67.0178 C4H3O+ 1 67.0178 -0.02
67.0417 C4H5N+ 1 67.0417 -0.01
67.0542 C5H7+ 1 67.0542 -0.1
68.013 C3H2NO+ 1 68.0131 -1.03
68.0495 C4H6N+ 1 68.0495 -0.23
68.9793 C3HS+ 1 68.9793 -0.54
68.997 C3HO2+ 1 68.9971 -1.39
69.0335 C4H5O+ 1 69.0335 -0.45
69.0573 C4H7N+ 1 69.0573 -0.3
69.9871 C3H2S+ 1 69.9872 -1.32
70.0287 C3H4NO+ 1 70.0287 -0.43
70.0651 C4H8N+ 1 70.0651 -0.22
70.995 C3H3S+ 1 70.995 -0.25
71.0492 C4H7O+ 1 71.0491 0.55
71.9902 C2H2NS+ 1 71.9902 -0.23
72.0808 C4H10N+ 1 72.0808 0.06
73.0106 C3H5S+ 1 73.0106 -0.1
74.06 C3H8NO+ 1 74.06 -0.41
74.9899 C2H3OS+ 1 74.9899 -0.3
76.0182 C5H2N+ 1 76.0182 0.06
77.026 C5H3N+ 1 77.026 -0.14
77.0385 C6H5+ 1 77.0386 -1.12
78.0338 C5H4N+ 1 78.0338 -0.2
79.0178 C5H3O+ 1 79.0178 -0.65
79.0416 C5H5N+ 1 79.0417 -0.51
80.013 C4H2NO+ 1 80.0131 -1.38
80.0494 C5H6N+ 1 80.0495 -0.44
81.0335 C5H5O+ 1 81.0335 0.23
81.0572 C5H7N+ 1 81.0573 -0.87
82.0287 C4H4NO+ 1 82.0287 -0.12
82.0414 C5H6O+ 1 82.0413 1.14
82.0651 C5H8N+ 1 82.0651 -0.56
82.995 C4H3S+ 1 82.995 -0.45
83.0127 C4H3O2+ 1 83.0128 -0.43
83.0366 C4H5NO+ 1 83.0366 0.18
83.9903 C3H2NS+ 1 83.9902 0.64
84.0029 C4H4S+ 1 84.0028 0.45
84.0808 C5H10N+ 1 84.0808 0.41
84.9742 C3HOS+ 1 84.9743 -0.26
85.0106 C4H5S+ 1 85.0106 0.03
85.982 C3H2OS+ 1 85.9821 -1.25
86.0058 C3H4NS+ 1 86.0059 -0.77
86.99 C3H3OS+ 1 86.9899 0.55
89.026 C6H3N+ 1 89.026 -0.34
90.0339 C6H4N+ 1 90.0338 0.38
91.0417 C6H5N+ 1 91.0417 0.21
92.0495 C6H6N+ 1 92.0495 0.16
93.021 C5H3NO+ 1 93.0209 0.91
93.0573 C6H7N+ 1 93.0573 0.53
94.0288 C5H4NO+ 1 94.0287 0.42
94.0413 C6H6O+ 1 94.0413 0.25
94.0651 C6H8N+ 1 94.0651 -0.38
94.9951 C5H3S+ 1 94.995 0.66
95.0366 C5H5NO+ 1 95.0366 0.16
95.0491 C6H7O+ 1 95.0491 -0.22
96.0444 C5H6NO+ 1 96.0444 0
96.0807 C6H10N+ 1 96.0808 -0.37
96.9981 C4H3NS+ 1 96.9981 0.5
97.0107 C5H5S+ 1 97.0106 0.54
97.0522 C5H7NO+ 1 97.0522 -0.16
97.9821 C4H2OS+ 1 97.9821 0.03
98.0059 C4H4NS+ 1 98.0059 0.34
98.0964 C6H12N+ 1 98.0964 0.14
98.9899 C4H3OS+ 1 98.9899 0.08
101.0056 C4H5OS+ 1 101.0056 0.67
103.0416 C7H5N+ 1 103.0417 -0.88
104.0131 C6H2NO+ 1 104.0131 0.29
104.0495 C7H6N+ 1 104.0495 0.43
105.0334 C7H5O+ 1 105.0335 -0.87
105.0448 C6H5N2+ 1 105.0447 0.34
106.0288 C6H4NO+ 1 106.0287 0.19
107.0127 C6H3O2+ 1 107.0128 -0.05
107.0366 C6H5NO+ 1 107.0366 0.04
107.9902 C5H2NS+ 1 107.9902 -0.15
108.0444 C6H6NO+ 1 108.0444 -0.09
108.9743 C5HOS+ 1 108.9743 0.62
108.9983 C5H3NS+ 1 108.9981 1.91
109.0284 C6H5O2+ 1 109.0284 -0.05
109.0523 C6H7NO+ 1 109.0522 0.96
110.0059 C5H4NS+ 1 110.0059 0.21
110.0964 C7H12N+ 1 110.0964 -0.51
110.99 C5H3OS+ 1 110.9899 0.7
111.0011 C4H3N2S+ 1 111.0011 -0.59
111.0137 C5H5NS+ 1 111.0137 -0.01
111.9851 C4H2NOS+ 1 111.9852 -0.28
112.0215 C5H6NS+ 1 112.0215 -0.15
112.0393 C5H6NO2+ 1 112.0393 -0.4
113.0056 C5H5OS+ 1 113.0056 -0.02
114.0914 C6H12NO+ 1 114.0913 0.43
117.0208 C7H3NO+ 1 117.0209 -0.64
119.0365 C7H5NO+ 1 119.0366 -0.97
119.9904 C6H2NS+ 1 119.9902 0.95
120.0444 C7H6NO+ 1 120.0444 0.33
121.0522 C7H7NO+ 1 121.0522 0.2
122.0059 C6H4NS+ 1 122.0059 0.03
122.024 C6H4NO2+ 1 122.0237 2.5
122.0362 C7H6O2+ 1 122.0362 -0.01
122.9899 C6H3OS+ 1 122.9899 -0.34
123.0316 C6H5NO2+ 1 123.0315 1.3
123.068 C7H9NO+ 1 123.0679 1.01
124.0394 C6H6NO2+ 1 124.0393 0.44
124.993 C5H3NOS+ 1 124.993 0.11
125.0055 C6H5OS+ 1 125.0056 -0.5
125.0472 C6H7NO2+ 1 125.0471 0.56
125.9771 C5H2O2S+ 1 125.977 0.78
127.0264 C5H5NO3+ 1 127.0264 0.28
128.0166 C5H6NOS+ 1 128.0165 0.77
129.9959 C4H4NO2S+ 1 129.9957 1.19
132.008 C7H2NO2+ 1 132.008 0.19
133.0157 C7H3NO2+ 1 133.0158 -1.05
133.0285 C8H5O2+ 1 133.0284 1.01
134.0238 C7H4NO2+ 1 134.0237 1.01
135.0315 C7H5NO2+ 1 135.0315 -0.07
135.9853 C6H2NOS+ 1 135.9852 0.65
136.0395 C7H6NO2+ 1 136.0393 1.66
137.0234 C7H5O3+ 1 137.0233 0.65
138.0009 C6H4NOS+ 1 138.0008 0.5
138.0186 C6H4NO3+ 1 138.0186 -0.14
138.985 C6H3O2S+ 1 138.9848 1.32
139.0087 C6H5NOS+ 1 139.0086 0.82
140.0165 C6H6NOS+ 1 140.0165 0.06
141.0004 C6H5O2S+ 1 141.0005 -0.33
143.0037 C5H5NO2S+ 1 143.0036 0.76
147.0315 C8H5NO2+ 3 147.0315 0.21
148.0028 C7H2NO3+ 1 148.0029 -1.08
148.0393 C8H6NO2+ 2 148.0393 0.03
149.0472 H11N3O4S+ 2 149.0465 4.78
150.0008 C7H4NOS+ 1 150.0008 0.06
150.0185 C7H4NO3+ 1 150.0186 -0.2
150.055 C8H8NO2+ 2 150.055 0.17
151.0264 C7H5NO3+ 1 151.0264 0.04
152.0166 C7H6NOS+ 1 152.0165 0.72
152.0342 C7H6NO3+ 1 152.0342 -0.33
152.9878 C6H3NO2S+ 1 152.9879 -0.4
153.0002 C7H5O2S+ 1 153.0005 -2.07
153.0421 C7H7NO3+ 1 153.042 0.17
158.0273 C6H8NO2S+ 1 158.027 1.92
163.0264 C8H5NO3+ 2 163.0264 0.03
163.9802 C7H2NO2S+ 1 163.9801 0.88
164.0342 C8H6NO3+ 2 164.0342 0
165.0423 C8H7NO3+ 1 165.042 1.79
165.9959 C7H4NO2S+ 1 165.9957 0.81
166.0134 C7H4NO4+ 1 166.0135 -0.63
168.0114 C7H6NO2S+ 1 168.0114 0.26
170.9984 C6H5NO3S+ 1 170.9985 -0.27
171.0349 C7H9NO2S+ 1 171.0349 0.05
177.9957 C8H4NO2S+ 1 177.9957 0.14
180.0114 C8H6NO2S+ 1 180.0114 0.19
180.9827 C7H3NO3S+ 1 180.9828 -0.42
196.0063 C14N2+ 2 196.0056 3.83
197.0145 C8H7NO3S+ 1 197.0141 2.1
198.9932 C7H5NO4S+ 1 198.9934 -1.06
199.0296 C8H9NO3S+ 2 199.0298 -1.03
214.0169 C8H8NO4S+ 2 214.0169 0.02
242.0481 C10H12NO4S+ 2 242.0482 -0.02
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
50.015 198200.2 2
51.0229 455505.7 4
52.0181 695333.7 7
53.0022 1831284.9 19
53.0386 1595914.2 16
54.0338 4216025 44
55.0178 929722.5 9
55.0542 486424.3 5
56.0495 2018875.5 21
57.0336 281374.4 2
57.0699 190316.1 1
57.9872 344400.2 3
58.0288 353178.2 3
58.0652 930540.4 9
58.995 2728093.5 28
63.0229 390812.2 4
64.0182 1074712.2 11
64.0307 360311.8 3
65.026 831213.9 8
65.0386 3869869 40
66.0338 3397488.2 35
66.0464 25283140 265
67.0178 439552.5 4
67.0417 2382993.8 25
67.0542 1951956.1 20
68.013 1558383.8 16
68.0495 3207864.8 33
68.9793 2523423.8 26
68.997 179270.3 1
69.0335 371279.1 3
69.0573 1336981.9 14
69.9871 589935.6 6
70.0287 446747.3 4
70.0651 6146863.5 64
70.995 2055104.9 21
71.0492 112647.1 1
71.9902 313134.5 3
72.0808 164591.9 1
73.0106 469821.7 4
74.06 9470605 99
74.9899 468814.4 4
76.0182 482067.3 5
77.026 144782.4 1
77.0385 137216 1
78.0338 3081347.8 32
79.0178 758450.8 7
79.0416 1830284.5 19
80.013 1204171 12
80.0494 3425718.2 35
81.0335 2798471.8 29
81.0572 201798 2
82.0287 733900.8 7
82.0414 346049.3 3
82.0651 1412135.5 14
82.995 4264841 44
83.0127 515937.6 5
83.0366 348858.2 3
83.9903 418482.1 4
84.0029 342406.8 3
84.0808 1044284.4 10
84.9742 923165.9 9
85.0106 5193727 54
85.982 100485.4 1
86.0058 868777.4 9
86.99 1586261.8 16
89.026 165295.5 1
90.0339 590667.1 6
91.0417 5176065 54
92.0495 7648168.5 80
93.021 811786.6 8
93.0573 8567108 89
94.0288 2904479 30
94.0413 4226939.5 44
94.0651 1258777.6 13
94.9951 1178652.9 12
95.0366 2673543.2 28
95.0491 778936.2 8
96.0444 8917141 93
96.0807 1797470.9 18
96.9981 1464332.5 15
97.0107 989487.5 10
97.0522 895907.6 9
97.9821 1423194.4 14
98.0059 1715304.8 18
98.0964 19568358 205
98.9899 1899639 19
101.0056 162388.7 1
103.0416 103897 1
104.0131 394779.2 4
104.0495 348520.6 3
105.0334 102444.3 1
105.0448 181692.1 1
106.0288 4979706.5 52
107.0127 7950094.5 83
107.0366 5915917.5 62
107.9902 11858184 124
108.0444 14366886 150
108.9743 391310.1 4
108.9983 334878.9 3
109.0284 822443 8
109.0523 588642.2 6
110.0059 15490763 162
110.0964 1212517.2 12
110.99 861479.5 9
111.0011 488527.1 5
111.0137 490403.9 5
111.9851 1520174.6 15
112.0215 3316989.2 34
112.0393 430851 4
113.0056 3978704 41
114.0914 1227644.2 12
117.0208 150250 1
119.0365 887605.9 9
119.9904 1289232.2 13
120.0444 9194893 96
121.0522 35876260 376
122.0059 2786295.2 29
122.024 1691204.5 17
122.0362 27671372 290
122.9899 480375.3 5
123.0316 389338.2 4
123.068 145944.3 1
124.0394 5615819.5 58
124.993 5937611.5 62
125.0055 1005246.2 10
125.0472 562846.3 5
125.9771 146303.8 1
127.0264 420555.4 4
128.0166 548404.6 5
129.9959 442542.1 4
132.008 24374952 255
133.0157 144607.5 1
133.0285 378321.3 3
134.0238 192264.7 2
135.0315 1573131.6 16
135.9853 2745553.5 28
136.0395 885470.4 9
137.0234 481280.7 5
138.0009 6644773.5 69
138.0186 5831261.5 61
138.985 110428.9 1
139.0087 1093340.2 11
140.0165 25753052 270
141.0004 1785670 18
143.0037 180072.6 1
147.0315 40843076 428
148.0028 1473392 15
148.0393 1213096.8 12
149.0472 51862508 544
150.0008 6785708.5 71
150.0185 2758852.8 28
150.055 3270074.2 34
151.0264 158905.3 1
152.0166 195217.9 2
152.0342 2482779.2 26
152.9878 1930336.6 20
153.0002 268342.5 2
153.0421 522313 5
158.0273 1047904.4 11
163.0264 2492517.2 26
163.9802 373556.2 3
164.0342 1714672.8 18
165.0423 350180.3 3
165.9959 1190097.9 12
166.0134 972687.1 10
168.0114 54740840 574
170.9984 603594.8 6
171.0349 182324.3 1
177.9957 17484512 183
180.0114 425781.2 4
180.9827 182076.7 1
196.0063 95147384 999
197.0145 562157.2 5
198.9932 133169.4 1
199.0296 579885.7 6
214.0169 3415043.8 35
242.0481 3616154.5 37
//
