ACCESSION: MSBNK-Eawag-EQ339908
RECORD_TITLE: Amisulpride N-Oxide; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-014i-9200000000-0b3ac27718cf7f489669
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.0103 C3HN+ 1 51.0104 -0.4
51.0229 C4H3+ 1 51.0229 0.26
52.0182 C3H2N+ 1 52.0182 0.66
52.0308 C4H4+ 1 52.0308 0.55
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.63
54.0339 C3H4N+ 1 54.0338 0.64
54.0465 C4H6+ 1 54.0464 1.27
55.0179 C3H3O+ 1 55.0178 0.71
56.0495 C3H6N+ 1 56.0495 0.44
56.9794 C2HS+ 1 56.9793 0.4
57.0335 C3H5O+ 1 57.0335 -0.2
57.9872 C2H2S+ 1 57.9872 0.13
58.0288 C2H4NO+ 1 58.0287 0.17
58.0652 C3H8N+ 1 58.0651 0.42
58.995 C2H3S+ 1 58.995 0.21
59.9665 COS+ 1 59.9664 0.22
59.9903 CH2NS+ 1 59.9902 0.56
61.0073 C5H+ 1 61.0073 0.22
62.0151 C5H2+ 1 62.0151 0.46
63.023 C5H3+ 1 63.0229 0.37
64.0182 C4H2N+ 1 64.0182 0.54
64.0308 C5H4+ 1 64.0308 0.44
65.026 C4H3N+ 1 65.026 0.61
65.0386 C5H5+ 1 65.0386 0.51
66.0339 C4H4N+ 1 66.0338 0.52
66.0464 C5H6+ 1 66.0464 0.28
67.0053 C3HNO+ 1 67.0053 0.52
67.0179 C4H3O+ 1 67.0178 0.58
67.0417 C4H5N+ 1 67.0417 0.29
67.0542 C5H7+ 1 67.0542 0.05
68.0131 C3H2NO+ 1 68.0131 0.15
68.0495 C4H6N+ 1 68.0495 0.06
68.9794 C3HS+ 1 68.9793 0.18
68.9972 C3HO2+ 1 68.9971 1.37
69.0335 C4H5O+ 1 69.0335 -0.45
69.9746 C2NS+ 1 69.9746 -0.52
69.9872 C3H2S+ 1 69.9872 0.11
70.0287 C3H4NO+ 1 70.0287 -0.29
70.0651 C4H8N+ 1 70.0651 0.06
70.995 C3H3S+ 1 70.995 -0.25
71.9903 C2H2NS+ 1 71.9902 0.6
74.0151 C6H2+ 1 74.0151 -0.43
74.0599 C3H8NO+ 1 74.06 -1.62
74.99 C2H3OS+ 1 74.9899 0.9
75.0104 C5HN+ 1 75.0104 0.26
75.0229 C6H3+ 1 75.0229 0.18
76.0182 C5H2N+ 1 76.0182 -0.34
76.0307 C6H4+ 1 76.0308 -0.94
77.0022 C5HO+ 1 77.0022 0.12
77.026 C5H3N+ 1 77.026 -0.27
77.0385 C6H5+ 1 77.0386 -0.47
78.0339 C5H4N+ 1 78.0338 0.31
79.0179 C5H3O+ 1 79.0178 0.24
79.0417 C5H5N+ 1 79.0417 -0.01
80.0131 C4H2NO+ 1 80.0131 -0.13
80.0495 C5H6N+ 1 80.0495 -0.07
80.9794 C4HS+ 1 80.9793 0.4
81.0335 C5H5O+ 1 81.0335 0.36
81.9746 C3NS+ 1 81.9746 -0.08
81.9871 C4H2S+ 1 81.9872 -0.4
82.0288 C4H4NO+ 1 82.0287 0.85
82.0651 C5H8N+ 1 82.0651 -0.8
82.995 C4H3S+ 1 82.995 0.03
83.9665 C3OS+ 1 83.9664 0.99
83.9903 C3H2NS+ 1 83.9902 0.4
84.0028 C4H4S+ 1 84.0028 -0.27
84.0809 C5H10N+ 1 84.0808 1.72
84.9743 C3HOS+ 1 84.9743 0.21
85.0106 C4H5S+ 1 85.0106 -0.32
85.9821 C3H2OS+ 1 85.9821 0.27
86.0059 C3H4NS+ 1 86.0059 0.27
86.99 C3H3OS+ 1 86.9899 0.9
88.0182 C6H2N+ 1 88.0182 0.85
89.026 C6H3N+ 1 89.026 0.11
90.0339 C6H4N+ 1 90.0338 0.83
91.0417 C6H5N+ 1 91.0417 0.65
92.0495 C6H6N+ 1 92.0495 0.48
92.9794 C5HS+ 1 92.9793 0.57
93.021 C5H3NO+ 1 93.0209 1.02
93.0336 C6H5O+ 1 93.0335 0.95
93.0573 C6H7N+ 1 93.0573 0.42
93.9872 C5H2S+ 1 93.9872 -0.03
94.0288 C5H4NO+ 1 94.0287 0.64
94.0413 C6H6O+ 1 94.0413 0.36
94.0652 C6H8N+ 1 94.0651 0.36
94.9951 C5H3S+ 1 94.995 0.55
95.0162 C2H7O2S+ 1 95.0161 0.56
95.0366 C5H5NO+ 1 95.0366 0.37
95.0492 C6H7O+ 1 95.0491 0.51
95.9902 C4H2NS+ 1 95.9902 -0.48
96.0444 C5H6NO+ 1 96.0444 0.31
96.0808 C6H10N+ 1 96.0808 0.25
96.9981 C4H3NS+ 1 96.9981 0.71
97.9822 C4H2OS+ 1 97.9821 1.05
98.0059 C4H4NS+ 1 98.0059 0.44
98.0965 C6H12N+ 1 98.0964 0.65
98.9899 C4H3OS+ 1 98.9899 -0.32
104.0131 C6H2NO+ 1 104.0131 0.38
104.0495 C7H6N+ 1 104.0495 0.14
105.021 C6H3NO+ 1 105.0209 1
105.0335 C7H5O+ 1 105.0335 0.08
105.0448 C6H5N2+ 1 105.0447 0.62
106.005 C6H2O2+ 1 106.0049 1.13
106.0288 C6H4NO+ 1 106.0287 0.56
106.9824 C5HNS+ 1 106.9824 -0.11
107.0128 C6H3O2+ 1 107.0128 0.23
107.0366 C6H5NO+ 1 107.0366 0.04
107.9902 C5H2NS+ 1 107.9902 -0.06
108.0445 C6H6NO+ 1 108.0444 0.83
108.9744 C5HOS+ 1 108.9743 0.9
108.9982 C5H3NS+ 1 108.9981 1.27
109.0286 C6H5O2+ 1 109.0284 1.87
109.052 C6H7NO+ 1 109.0522 -2.34
110.0059 C5H4NS+ 1 110.0059 0.39
110.0601 C6H8NO+ 1 110.06 0.09
110.9902 C5H3OS+ 1 110.9899 2.68
111.0014 C4H3N2S+ 1 111.0011 2.65
111.0315 C5H5NO2+ 1 111.0315 0.36
111.9852 C4H2NOS+ 1 111.9852 0.08
112.0393 C5H6NO2+ 1 112.0393 -0.04
113.0055 C5H5OS+ 1 113.0056 -0.64
117.0209 C7H3NO+ 1 117.0209 0.21
118.0285 C7H4NO+ 1 118.0287 -1.87
119.0366 C7H5NO+ 1 119.0366 0.71
119.0602 C7H7N2+ 1 119.0604 -1.21
119.9903 C6H2NS+ 1 119.9902 0.36
120.0445 C7H6NO+ 1 120.0444 0.66
121.0523 C7H7NO+ 1 121.0522 0.53
122.0059 C6H4NS+ 1 122.0059 -0.05
122.0236 C6H4NO2+ 1 122.0237 -0.45
122.0363 C7H6O2+ 1 122.0362 0.24
124.9931 C5H3NOS+ 1 124.993 0.67
125.0058 C6H5OS+ 1 125.0056 2.3
125.0229 C6H5O3+ 1 125.0233 -3.6
127.0264 C5H5NO3+ 1 127.0264 0.12
132.0081 C7H2NO2+ 2 132.008 0.49
133.0158 C7H3NO2+ 1 133.0158 -0.15
135.9851 C6H2NOS+ 1 135.9852 -0.67
138.0006 C6H4NOS+ 1 138.0008 -1.39
138.0185 C6H4NO3+ 1 138.0186 -0.72
140.0164 C6H6NOS+ 1 140.0165 -0.22
140.0343 C6H6NO3+ 1 140.0342 0.65
143.9875 C5H4O3S+ 1 143.9876 -0.25
147.0314 C8H5NO2+ 2 147.0315 -0.75
148.0029 C7H2NO3+ 1 148.0029 -0.13
148.0393 C8H6NO2+ 2 148.0393 -0.3
149.0233 C8H5O3+ 2 149.0233 0.06
149.0472 H11N3O4S+ 2 149.0465 4.57
150.0187 C7H4NO3+ 1 150.0186 0.94
151.0263 C7H5NO3+ 1 151.0264 -0.36
152.9883 C6H3NO2S+ 1 152.9879 2.94
166.0136 C7H4NO4+ 1 166.0135 0.82
168.0113 C7H6NO2S+ 1 168.0114 -0.39
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
50.0151 4715300.5 133
51.0103 292806.6 8
51.0229 3663004 103
52.0182 8909394 252
52.0308 780421 22
53.0022 10778971 305
53.0386 5801700 164
54.0339 5717726 161
54.0465 1668496.4 47
55.0179 3474154 98
56.0495 1624781.1 45
56.9794 873143.8 24
57.0335 103743.9 2
57.9872 1086916.9 30
58.0288 901053.9 25
58.0652 286532 8
58.995 1364551 38
59.9665 145967.9 4
59.9903 371812.3 10
61.0073 370573.3 10
62.0151 2232345.5 63
63.023 10167960 287
64.0182 6411016 181
64.0308 8359948.5 236
65.026 6946637 196
65.0386 30366486 859
66.0339 4557561.5 129
66.0464 35293476 999
67.0053 334837.9 9
67.0179 556697.4 15
67.0417 5013542.5 141
67.0542 514992.9 14
68.0131 9761438 276
68.0495 2592530.5 73
68.9794 8043340.5 227
68.9972 594192.6 16
69.0335 488828.1 13
69.9746 426218.7 12
69.9872 4898510 138
70.0287 626033.9 17
70.0651 4741025 134
70.995 1319630.8 37
71.9903 71855.3 2
74.0151 448054.1 12
74.0599 516428.6 14
74.99 78279.2 2
75.0104 525254.2 14
75.0229 1004584.7 28
76.0182 5804736.5 164
76.0307 427379.5 12
77.0022 575901.2 16
77.026 2403299.8 68
77.0385 680767.6 19
78.0339 14851915 420
79.0179 4328889 122
79.0417 4367869 123
80.0131 6082339 172
80.0495 2672436.5 75
80.9794 850655.8 24
81.0335 2764635.8 78
81.9746 168907.8 4
81.9871 1559663.5 44
82.0288 620739.6 17
82.0651 282335.8 7
82.995 2515331 71
83.9665 112619.1 3
83.9903 687619.8 19
84.0028 516421.3 14
84.0809 105139.4 2
84.9743 1335649.9 37
85.0106 913906.1 25
85.9821 122084.7 3
86.0059 454040.1 12
86.99 77751 2
88.0182 96885 2
89.026 1481935.4 41
90.0339 2162960.8 61
91.0417 12159751 344
92.0495 10129053 286
92.9794 869911.6 24
93.021 518144.5 14
93.0336 484440.3 13
93.0573 2282548.2 64
93.9872 449423.4 12
94.0288 5076698.5 143
94.0413 1079620.2 30
94.0652 467522.4 13
94.9951 1701898.2 48
95.0162 148880.2 4
95.0366 1168470.9 33
95.0492 900672.8 25
95.9902 462037.8 13
96.0444 1013967.7 28
96.0808 455271.2 12
96.9981 2530087.8 71
97.9822 1584605.5 44
98.0059 475898.1 13
98.0965 2184685.2 61
98.9899 284450 8
104.0131 4371954 123
104.0495 589521.6 16
105.021 91612.7 2
105.0335 76418.8 2
105.0448 456893.5 12
106.005 841899.3 23
106.0288 15149505 428
106.9824 1548549.2 43
107.0128 13553413 383
107.0366 3337211.5 94
107.9902 2749335.8 77
108.0445 367018.5 10
108.9744 327496.8 9
108.9982 128589.6 3
109.0286 132629.8 3
109.052 87768.8 2
110.0059 1281328.8 36
110.0601 708210 20
110.9902 68304 1
111.0014 88355.3 2
111.0315 363599.1 10
111.9852 138681.1 3
112.0393 1876229.6 53
113.0055 174435.1 4
117.0209 714584 20
118.0285 68524.2 1
119.0366 92966 2
119.0602 108228.1 3
119.9903 824244.2 23
120.0445 5590326.5 158
121.0523 2198618.2 62
122.0059 952219.4 26
122.0236 767987.6 21
122.0363 1147677.2 32
124.9931 1366622.1 38
125.0058 77984.4 2
125.0229 103726.4 2
127.0264 333344.6 9
132.0081 14142617 400
133.0158 173483.8 4
135.9851 132027.8 3
138.0006 91788 2
138.0185 75001.6 2
140.0164 256501.6 7
140.0343 1169400.4 33
143.9875 84799.3 2
147.0314 141655.6 4
148.0029 133524.4 3
148.0393 459541 13
149.0233 298594.5 8
149.0472 165819.6 4
150.0187 2389892.8 67
151.0263 764173.3 21
152.9883 67775 1
166.0136 77914.8 2
168.0113 74406 2
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