ACCESSION: MSBNK-Eawag-EQ339956
RECORD_TITLE: Amisulpride N-Oxide; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 430.1652
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1599
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$SPLASH: splash10-0btc-7900000000-8aa6411a752d93e06d40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.05
63.9625 O2S- 1 63.9624 0.64
64.9703 HO2S- 1 64.9703 0.4
65.9986 C3NO- 1 65.9985 0.65
66.035 C4H4N- 1 66.0349 0.87
67.0189 C4H3O- 1 67.0189 -0.12
68.0143 C3H2NO- 1 68.0142 2.1
68.0506 C4H6N- 1 68.0506 0.11
68.9982 C3HO2- 1 68.9982 -0.62
72.0092 C2H2NO2- 1 72.0091 0.95
76.0193 C5H2N- 1 76.0193 0.75
78.0349 C5H4N- 1 78.0349 -0.16
79.9574 O3S- 1 79.9574 0.33
80.0268 C5H4O- 1 80.0268 0.46
81.022 C4H3NO- 1 81.022 -0.52
81.0346 C5H5O- 1 81.0346 0.27
88.0195 C6H2N- 1 88.0193 2.01
90.0349 C6H4N- 1 90.0349 -0.14
91.0428 C6H5N- 1 91.0427 0.13
92.0142 C5H2NO- 1 92.0142 0.25
92.0506 C6H6N- 1 92.0506 0.4
93.0016 C2H5O2S- 1 93.0016 -0.15
94.0298 C5H4NO- 1 94.0298 0.03
95.0139 C5H3O2- 1 95.0139 0.29
96.0456 C5H6NO- 1 96.0455 0.65
98.061 C5H8NO- 1 98.0611 -1.1
102.0349 C7H4N- 1 102.0349 -0.12
103.0428 C7H5N- 1 103.0427 0.7
104.0144 C6H2NO- 1 104.0142 2.05
104.0383 C6H4N2- 2 104.038 2.53
105.022 C6H3NO- 1 105.022 0.36
106.0299 C6H4NO- 1 106.0298 0.21
107.0377 C6H5NO- 1 107.0377 0.35
108.0454 C6H6NO- 1 108.0455 -0.44
110.0247 C5H4NO2- 1 110.0248 -0.29
115.0303 C7H3N2- 2 115.0302 1.38
117.0459 C7H5N2- 2 117.0458 1.01
118.03 C7H4NO- 1 118.0298 1.12
119.0376 C7H5NO- 1 119.0377 -0.44
120.0455 C7H6NO- 1 120.0455 0.19
121.0294 C7H5O2- 1 121.0295 -0.77
121.0535 C7H7NO- 1 121.0533 1.71
122.0248 C6H4NO2- 1 122.0248 0.23
122.0612 C7H8NO- 1 122.0611 0.27
123.0326 C6H5NO2- 1 123.0326 0.27
130.066 C9H8N- 2 130.0662 -1.94
131.0376 C8H5NO- 2 131.0377 -0.48
132.009 C7H2NO2- 1 132.0091 -0.54
132.033 C7H4N2O- 2 132.0329 0.44
132.0456 C8H6NO- 1 132.0455 0.55
133.0169 C7H3NO2- 1 133.0169 -0.2
133.0407 C7H5N2O- 1 133.0407 -0.57
133.0534 C8H7NO- 1 133.0533 0.58
134.0248 C7H4NO2- 1 134.0248 0.13
134.0612 C8H8NO- 1 134.0611 0.39
135.0326 C7H5NO2- 1 135.0326 0.39
136.0404 C7H6NO2- 1 136.0404 0.21
137.0482 C7H7NO2- 1 137.0482 -0.2
138.0197 C6H4NO3- 1 138.0197 0.53
143.0616 C9H7N2- 2 143.0615 0.62
144.0458 C9H6NO- 2 144.0455 2.31
145.0408 C8H5N2O- 2 145.0407 0.23
146.0249 C8H4NO2- 2 146.0248 0.74
146.0486 C8H6N2O- 2 146.0486 0.2
146.061 C9H8NO- 2 146.0611 -0.87
147.0328 C2H11O5S- 2 147.0333 -3.32
147.0565 C8H7N2O- 2 147.0564 0.7
148.0405 C8H6NO2- 1 148.0404 0.73
148.0768 C9H10NO- 2 148.0768 0.35
150.0196 C7H4NO3- 1 150.0197 -0.18
150.0436 C7H6N2O2- 2 150.0435 0.63
151.0511 C7H7N2O2- 1 151.0513 -1.6
152.0353 C7H6NO3- 1 152.0353 0.02
152.0717 C8H10NO2- 2 152.0717 -0.28
155.0047 C6H5NO2S- 1 155.0046 0.34
156.0126 C6H6NO2S- 1 156.0125 0.81
158.0484 C9H6N2O- 1 158.0486 -1.08
159.0201 C8H3N2O2- 2 159.02 0.62
159.0564 C9H7N2O- 2 159.0564 0.02
160.0281 C8H4N2O2- 2 160.0278 1.4
160.0765 C10H10NO- 2 160.0768 -1.8
161.0357 C8H5N2O2- 2 161.0357 0.06
162.0435 C8H6N2O2- 2 162.0435 0.21
162.0922 C10H12NO- 2 162.0924 -1.77
163.0275 C8H5NO3- 2 163.0275 -0.01
163.0514 C8H7N2O2- 2 163.0513 0.79
164.0354 C8H6NO3- 2 164.0353 0.39
164.059 C8H8N2O2- 1 164.0591 -0.95
166.0508 C8H8NO3- 2 166.051 -1.24
169.9921 C6H4NO3S- 1 169.9917 1.96
170.9997 C6H5NO3S- 1 170.9996 1.04
171.0359 C7H9NO2S- 1 171.0359 -0.11
171.0564 C10H7N2O- 2 171.0564 0.2
172.0642 C10H8N2O- 2 172.0642 -0.24
173.072 C10H9N2O- 2 173.072 0.02
174.0433 C9H6N2O2- 1 174.0435 -1.3
175.0512 C9H7N2O2- 2 175.0513 -0.35
176.0591 C9H8N2O2- 2 176.0591 -0.26
176.0716 C10H10NO2- 2 176.0717 -0.75
177.0307 C8H5N2O3- 1 177.0306 0.65
177.0669 C9H9N2O2- 2 177.067 -0.29
182.0278 C8H8NO2S- 1 182.0281 -1.66
183.0567 C11H7N2O- 2 183.0564 1.6
184.0073 C7H6NO3S- 2 184.0074 -0.58
184.0437 C8H10NO2S- 1 184.0438 -0.51
185.0723 C11H9N2O- 2 185.072 1.42
186.0231 C7H8NO3S- 2 186.023 0.12
187.0513 C10H7N2O2- 2 187.0513 -0.01
187.0874 C11H11N2O- 1 187.0877 -1.59
188.0592 C10H8N2O2- 2 188.0591 0.29
189.0666 C10H9N2O2- 1 189.067 -2.12
190.0748 C10H10N2O2- 2 190.0748 0.28
198.0231 C8H8NO3S- 2 198.023 0.26
201.067 C11H9N2O2- 2 201.067 0.34
202.0747 C11H10N2O2- 2 202.0748 -0.33
203.0825 C11H11N2O2- 2 203.0826 -0.25
212.0024 C8H6NO4S- 2 212.0023 0.6
212.0387 C9H10NO3S- 2 212.0387 0.15
215.0827 C12H11N2O2- 2 215.0826 0.65
217.0615 C11H9N2O3- 1 217.0619 -1.92
217.0982 C12H13N2O2- 2 217.0983 -0.42
229.0976 C13H13N2O2- 1 229.0983 -2.71
240.034 C10H10NO4S- 2 240.0336 1.49
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
50.0036 1037.3 2
63.9625 442115.6 861
64.9703 14845.2 28
65.9986 53849 104
66.035 9770.2 19
67.0189 1910.5 3
68.0143 747.9 1
68.0506 7582.5 14
68.9982 579.6 1
72.0092 1740.4 3
76.0193 741.6 1
78.0349 3286 6
79.9574 5371.8 10
80.0268 15996.2 31
81.022 1019.9 1
81.0346 571.6 1
88.0195 657.6 1
90.0349 50637.2 98
91.0428 53828.3 104
92.0142 16776.7 32
92.0506 240019.7 467
93.0016 190939.3 372
94.0298 14522 28
95.0139 886.1 1
96.0456 678.5 1
98.061 681.7 1
102.0349 2796.1 5
103.0428 625.7 1
104.0144 3495.2 6
104.0383 734.2 1
105.022 8429.9 16
106.0299 4656.4 9
107.0377 512682.8 999
108.0454 10487.1 20
110.0247 2370.2 4
115.0303 992.8 1
117.0459 1655.1 3
118.03 7674.1 14
119.0376 547.2 1
120.0455 127706.2 248
121.0294 2795.9 5
121.0535 943.4 1
122.0248 28927.8 56
122.0612 62932.4 122
123.0326 7502.9 14
130.066 1808.5 3
131.0376 1742.2 3
132.009 3174.3 6
132.033 7461.2 14
132.0456 807.6 1
133.0169 3287.1 6
133.0407 6149.4 11
133.0534 7098.6 13
134.0248 42094.5 82
134.0612 7410.9 14
135.0326 31037.5 60
136.0404 13630.6 26
137.0482 2192.3 4
138.0197 2334.1 4
143.0616 1072.1 2
144.0458 3016.3 5
145.0408 5861.6 11
146.0249 6452.7 12
146.0486 1883.1 3
146.061 2579 5
147.0328 3665.1 7
147.0565 13009.9 25
148.0405 130751.3 254
148.0768 14851.7 28
150.0196 5561 10
150.0436 689.4 1
151.0511 1790 3
152.0353 29642.7 57
152.0717 4695 9
155.0047 9434.5 18
156.0126 40583 79
158.0484 2949.7 5
159.0201 524.5 1
159.0564 6851.6 13
160.0281 3044 5
160.0765 647.7 1
161.0357 19656.4 38
162.0435 17946.1 34
162.0922 1068.7 2
163.0275 2334.3 4
163.0514 2136.3 4
164.0354 7176.2 13
164.059 2460.9 4
166.0508 2008.4 3
169.9921 650.2 1
170.9997 4673.2 9
171.0359 4104.2 7
171.0564 3313.6 6
172.0642 1725.8 3
173.072 2689.5 5
174.0433 2568.3 5
175.0512 4352.5 8
176.0591 1762.9 3
176.0716 1967.4 3
177.0307 697.5 1
177.0669 9388.6 18
182.0278 619.1 1
183.0567 3252.3 6
184.0073 15426.3 30
184.0437 3907.5 7
185.0723 2414.7 4
186.0231 5106.1 9
187.0513 828.6 1
187.0874 861.2 1
188.0592 2179.2 4
189.0666 840.2 1
190.0748 636.4 1
198.0231 899.8 1
201.067 2570.5 5
202.0747 2115.2 4
203.0825 3801.1 7
212.0024 12028.7 23
212.0387 3985.2 7
215.0827 2214.8 4
217.0615 667.4 1
217.0982 578 1
229.0976 568.1 1
240.034 3153.6 6
//
