ACCESSION: MSBNK-Eawag-EQ339907
RECORD_TITLE: Amisulpride N-Oxide; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-06e9-9600000000-c3c264dbd26839029eed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0103 C3HN+ 1 51.0104 -0.2
51.0229 C4H3+ 1 51.0229 0.07
52.0182 C3H2N+ 1 52.0182 0.28
52.0308 C4H4+ 1 52.0308 0.74
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.44
54.0339 C3H4N+ 1 54.0338 0.45
54.0464 C4H6+ 1 54.0464 0.34
55.0179 C3H3O+ 1 55.0178 0.34
55.0542 C4H7+ 1 55.0542 0.24
56.0495 C3H6N+ 1 56.0495 0.08
56.9794 C2HS+ 1 56.9793 0.22
57.0336 C3H5O+ 1 57.0335 1.21
57.9872 C2H2S+ 1 57.9872 -0.22
58.0288 C2H4NO+ 1 58.0287 0.51
58.0652 C3H8N+ 1 58.0651 0.94
58.995 C2H3S+ 1 58.995 0.21
59.9665 COS+ 1 59.9664 0.72
59.9903 CH2NS+ 1 59.9902 0.23
62.0151 C5H2+ 1 62.0151 -0.67
63.023 C5H3+ 1 63.0229 0.37
64.0182 C4H2N+ 1 64.0182 0.23
64.0308 C5H4+ 1 64.0308 0.29
65.026 C4H3N+ 1 65.026 0.3
65.0386 C5H5+ 1 65.0386 0.21
66.0338 C4H4N+ 1 66.0338 0.22
66.0464 C5H6+ 1 66.0464 0.13
67.0178 C4H3O+ 1 67.0178 0.13
67.0417 C4H5N+ 1 67.0417 -0.01
67.0542 C5H7+ 1 67.0542 0.35
68.0131 C3H2NO+ 1 68.0131 -0.3
68.0495 C4H6N+ 1 68.0495 0.06
68.9793 C3HS+ 1 68.9793 -0.11
68.9971 C3HO2+ 1 68.9971 0.21
69.0335 C4H5O+ 1 69.0335 -0.45
69.9872 C3H2S+ 1 69.9872 0.11
70.0287 C3H4NO+ 1 70.0287 0
70.0651 C4H8N+ 1 70.0651 -0.22
70.995 C3H3S+ 1 70.995 -0.11
71.9903 C2H2NS+ 1 71.9902 0.88
73.0106 C3H5S+ 1 73.0106 -0.93
74.06 C3H8NO+ 1 74.06 0
74.9899 C2H3OS+ 1 74.9899 -0.3
75.0103 C5HN+ 1 75.0104 -0.14
75.0229 C6H3+ 1 75.0229 -0.22
76.0181 C5H2N+ 1 76.0182 -0.73
76.0307 C6H4+ 1 76.0308 -0.41
77.0022 C5HO+ 1 77.0022 -0.14
77.026 C5H3N+ 1 77.026 -0.4
77.0386 C6H5+ 1 77.0386 0.43
78.0338 C5H4N+ 1 78.0338 -0.07
79.0178 C5H3O+ 1 79.0178 -0.14
79.0416 C5H5N+ 1 79.0417 -0.26
80.0131 C4H2NO+ 1 80.0131 -0.5
80.0494 C5H6N+ 1 80.0495 -0.32
80.9794 C4HS+ 1 80.9793 1.02
81.0335 C5H5O+ 1 81.0335 0.23
81.9747 C3NS+ 1 81.9746 0.78
81.9871 C4H2S+ 1 81.9872 -0.27
82.0287 C4H4NO+ 1 82.0287 -0.61
82.0415 C5H6O+ 1 82.0413 1.75
82.0651 C5H8N+ 1 82.0651 -0.43
82.995 C4H3S+ 1 82.995 -0.33
83.9903 C3H2NS+ 1 83.9902 0.28
84.0028 C4H4S+ 1 84.0028 0.33
84.0809 C5H10N+ 1 84.0808 1.24
84.9743 C3HOS+ 1 84.9743 0.33
85.0106 C4H5S+ 1 85.0106 0.03
86.0058 C3H4NS+ 1 86.0059 -0.54
86.99 C3H3OS+ 1 86.9899 1.01
89.026 C6H3N+ 1 89.026 0.44
90.0339 C6H4N+ 1 90.0338 0.72
91.0417 C6H5N+ 1 91.0417 0.43
92.0495 C6H6N+ 1 92.0495 0.26
92.9794 C5HS+ 1 92.9793 0.78
93.021 C5H3NO+ 1 93.0209 0.91
93.0336 C6H5O+ 1 93.0335 0.74
93.0573 C6H7N+ 1 93.0573 0.53
94.0288 C5H4NO+ 1 94.0287 0.42
94.0413 C6H6O+ 1 94.0413 0.36
94.0652 C6H8N+ 1 94.0651 0.79
94.995 C5H3S+ 1 94.995 0.24
95.0161 C2H7O2S+ 1 95.0161 -0.49
95.0366 C5H5NO+ 1 95.0366 0.58
95.0491 C6H7O+ 1 95.0491 -0.12
95.9903 C4H2NS+ 1 95.9902 0.97
96.0444 C5H6NO+ 1 96.0444 0.1
96.0808 C6H10N+ 1 96.0808 -0.06
96.9981 C4H3NS+ 1 96.9981 0.5
97.0106 C5H5S+ 1 97.0106 0.02
97.9821 C4H2OS+ 1 97.9821 0.44
98.006 C4H4NS+ 1 98.0059 0.85
98.0965 C6H12N+ 1 98.0964 0.25
98.9899 C4H3OS+ 1 98.9899 -0.53
103.0417 C7H5N+ 1 103.0417 0.77
104.0131 C6H2NO+ 1 104.0131 0
104.0495 C7H6N+ 1 104.0495 -0.15
105.0211 C6H3NO+ 1 105.0209 1.76
105.0335 C7H5O+ 1 105.0335 -0.11
105.0449 C6H5N2+ 1 105.0447 1.29
106.0288 C6H4NO+ 1 106.0287 0.28
106.9824 C5HNS+ 1 106.9824 -0.39
107.0128 C6H3O2+ 1 107.0128 0.23
107.0366 C6H5NO+ 1 107.0366 0.04
107.9902 C5H2NS+ 1 107.9902 -0.25
108.0444 C6H6NO+ 1 108.0444 -0.19
108.9743 C5HOS+ 1 108.9743 0.35
108.998 C5H3NS+ 1 108.9981 -0.56
109.0283 C6H5O2+ 1 109.0284 -1.06
109.0522 C6H7NO+ 1 109.0522 -0.23
110.0059 C5H4NS+ 1 110.0059 0.3
110.06 C6H8NO+ 1 110.06 -0.28
110.9899 C5H3OS+ 1 110.9899 0.07
111.0012 C4H3N2S+ 1 111.0011 0.94
111.0137 C5H5NS+ 1 111.0137 -0.01
111.0318 C5H5NO2+ 1 111.0315 2.52
111.9851 C4H2NOS+ 1 111.9852 -0.81
112.0216 C5H6NS+ 1 112.0215 0.21
112.0393 C5H6NO2+ 1 112.0393 -0.4
113.0055 C5H5OS+ 1 113.0056 -0.2
114.0915 C6H12NO+ 1 114.0913 1.57
117.0209 C7H3NO+ 1 117.0209 -0.13
118.0287 C7H4NO+ 1 118.0287 0
119.0367 C7H5NO+ 1 119.0366 1.22
119.0604 C7H7N2+ 1 119.0604 0.38
119.9904 C6H2NS+ 1 119.9902 0.95
120.0444 C7H6NO+ 1 120.0444 0.5
121.0523 C7H7NO+ 1 121.0522 0.29
122.0059 C6H4NS+ 1 122.0059 0.03
122.0239 C6H4NO2+ 1 122.0237 1.93
122.0362 C7H6O2+ 1 122.0362 0.16
122.9898 C6H3OS+ 1 122.9899 -1.24
123.0316 C6H5NO2+ 1 123.0315 0.81
124.0393 C6H6NO2+ 1 124.0393 0.28
124.993 C5H3NOS+ 1 124.993 0.27
125.0055 C6H5OS+ 1 125.0056 -0.34
125.0235 C6H5O3+ 1 125.0233 1.36
125.9771 C5H2O2S+ 1 125.977 0.86
127.0264 C5H5NO3+ 1 127.0264 0.12
129.996 C4H4NO2S+ 1 129.9957 1.88
132.008 C7H2NO2+ 2 132.008 0.27
133.0159 C7H3NO2+ 2 133.0158 0.53
133.0284 C8H5O2+ 1 133.0284 0.18
134.0236 C7H4NO2+ 1 134.0237 -0.11
135.0315 C7H5NO2+ 1 135.0315 -0.07
135.9853 C6H2NOS+ 1 135.9852 0.73
136.0395 C7H6NO2+ 1 136.0393 1.51
137.0238 C7H5O3+ 1 137.0233 3.21
138.0009 C6H4NOS+ 1 138.0008 0.72
138.0184 C6H4NO3+ 1 138.0186 -1.52
139.0087 C6H5NOS+ 1 139.0086 0.67
140.0165 C6H6NOS+ 1 140.0165 0.21
140.0342 C6H6NO3+ 1 140.0342 -0.42
141.0005 C6H5O2S+ 1 141.0005 0.24
143.0037 C5H5NO2S+ 1 143.0036 1.18
143.9876 C5H4O3S+ 1 143.9876 0.16
147.0315 C8H5NO2+ 3 147.0315 0.07
148.003 C7H2NO3+ 1 148.0029 0.54
148.0394 C8H6NO2+ 2 148.0393 0.44
149.0233 C8H5O3+ 2 149.0233 0.06
149.0472 H11N3O4S+ 2 149.0465 4.91
150.0008 C7H4NOS+ 1 150.0008 0.19
150.0186 C7H4NO3+ 1 150.0186 0.34
150.0551 C8H8NO2+ 1 150.055 1.17
151.0264 C7H5NO3+ 1 151.0264 0.24
152.0343 C7H6NO3+ 1 152.0342 0.79
152.988 C6H3NO2S+ 1 152.9879 0.65
153.0421 C7H7NO3+ 1 153.042 0.69
158.0273 C6H8NO2S+ 1 158.027 1.48
163.0266 C8H5NO3+ 1 163.0264 1.02
164.0344 C8H6NO3+ 1 164.0342 1.22
165.9958 C7H4NO2S+ 1 165.9957 0.75
166.0136 C7H4NO4+ 1 166.0135 0.4
168.0114 C7H6NO2S+ 1 168.0114 0.26
170.9982 C6H5NO3S+ 1 170.9985 -1.32
177.9957 C8H4NO2S+ 1 177.9957 -0.14
196.0062 C14N2+ 2 196.0056 3.22
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
50.0151 1469864.2 25
51.0103 109405.7 1
51.0229 788940.9 13
52.0182 2493844.2 43
52.0308 366034.3 6
53.0022 6379713.5 110
53.0386 4350923 75
54.0339 6590557 114
54.0464 1032965.5 17
55.0179 2096802.9 36
55.0542 396570.6 6
56.0495 1925004.6 33
56.9794 463092.7 8
57.0336 346142.8 6
57.9872 880000.5 15
58.0288 1068548.2 18
58.0652 466347 8
58.995 2193050.2 38
59.9665 95103.9 1
59.9903 395467.2 6
62.0151 596508.1 10
63.023 2853804.5 49
64.0182 4552629.5 79
64.0308 3806682.5 66
65.026 4807234.5 83
65.0386 18375916 319
66.0338 6389335.5 111
66.0464 57472332 999
67.0178 809012.6 14
67.0417 7103344.5 123
67.0542 1258697.5 21
68.0131 5153476 89
68.0495 3645334.5 63
68.9793 7122483 123
68.9971 394115.1 6
69.0335 720989.6 12
69.9872 2318613.8 40
70.0287 539425 9
70.0651 7554908.5 131
70.995 1991974.9 34
71.9903 144643.6 2
73.0106 142011.8 2
74.06 2598163.2 45
74.9899 590436.8 10
75.0103 97074.9 1
75.0229 457659.2 7
76.0181 2376451 41
76.0307 176129.1 3
77.0022 161902.9 2
77.026 1510755.2 26
77.0386 651847.7 11
78.0338 11096765 192
79.0178 3390915.8 58
79.0416 4333911 75
80.0131 2961128.2 51
80.0494 3694370 64
80.9794 494245.8 8
81.0335 6068484 105
81.9747 103878.3 1
81.9871 760179.8 13
82.0287 774657.1 13
82.0415 148655.4 2
82.0651 574609.1 9
82.995 6263842.5 108
83.9903 810164.1 14
84.0028 676618.8 11
84.0809 126109.5 2
84.9743 1671244.6 29
85.0106 3807391.8 66
86.0058 1142314.9 19
86.99 540552.2 9
89.026 1327714.2 23
90.0339 1637814.8 28
91.0417 16646808 289
92.0495 15117876 262
92.9794 550338.1 9
93.021 1385742.2 24
93.0336 468739 8
93.0573 7665302 133
94.0288 6056099 105
94.0413 4967479.5 86
94.0652 1028059.4 17
94.995 2167855.2 37
95.0161 282111.3 4
95.0366 1516700.8 26
95.0491 976676.1 16
95.9903 335108.5 5
96.0444 3555637.8 61
96.0808 1053672.5 18
96.9981 4540412 78
97.0106 518943.9 9
97.9821 3039913.2 52
98.006 1101299.6 19
98.0965 7894401.5 137
98.9899 1133337.1 19
103.0417 163837.5 2
104.0131 3893539.8 67
104.0495 553513.4 9
105.0211 141856.2 2
105.0335 327119.2 5
105.0449 511939.4 8
106.0288 18871898 328
106.9824 1260144 21
107.0128 21882910 380
107.0366 7861094 136
107.9902 9836351 170
108.0444 3720424.2 64
108.9743 538932.1 9
108.998 328132.6 5
109.0283 661769.4 11
109.0522 339356.4 5
110.0059 7774252.5 135
110.06 1441902 25
110.9899 766836.9 13
111.0012 625152.3 10
111.0137 129824.5 2
111.0318 111859.3 1
111.9851 529567.4 9
112.0216 789396.8 13
112.0393 666389.2 11
113.0055 1736794.8 30
114.0915 604224.9 10
117.0209 921902.7 16
118.0287 109783.7 1
119.0367 561067.3 9
119.0604 115601.5 2
119.9904 1118856.4 19
120.0444 15154380 263
121.0523 17212158 299
122.0059 2474797 43
122.0239 1141531.9 19
122.0362 11720849 203
122.9898 539204.1 9
123.0316 83456.3 1
124.0393 690114.6 11
124.993 6153846 106
125.0055 826452.8 14
125.0235 361392.1 6
125.9771 184088.9 3
127.0264 167629.4 2
129.996 109427.4 1
132.008 43843876 762
133.0159 469750.4 8
133.0284 416684.6 7
134.0236 449901.5 7
135.0315 419282.2 7
135.9853 958480.2 16
136.0395 123930.1 2
137.0238 85838.8 1
138.0009 1380447 23
138.0184 851722.8 14
139.0087 471057.7 8
140.0165 3972835.5 69
140.0342 729202.2 12
141.0005 660835.2 11
143.0037 362574.1 6
143.9876 153144.7 2
147.0315 6632343 115
148.003 1365640.4 23
148.0394 1883566 32
149.0233 615605.2 10
149.0472 6181173.5 107
150.0008 3068849.8 53
150.0186 6727336 116
150.0551 626737.4 10
151.0264 340705.5 5
152.0343 167674.3 2
152.988 798952.7 13
153.0421 104196.8 1
158.0273 89568.5 1
163.0266 415791.6 7
164.0344 443808.6 7
165.9958 149354.8 2
166.0136 646315 11
168.0114 3839541.2 66
170.9982 280900.4 4
177.9957 1916503.9 33
196.0062 1717830.8 29
//
