ACCESSION: MSBNK-Eawag-EQ339952
RECORD_TITLE: Amisulpride N-Oxide; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-06sr-0966000000-b2e1fae212a54dfc2ff4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 0.02
70.0663 C4H8N- 1 70.0662 0.53
72.0092 C2H2NO2- 1 72.0091 1.22
79.9574 O3S- 1 79.9574 0.46
80.9651 HO3S- 1 80.9652 -0.72
81.022 C4H3NO- 1 81.022 -0.15
91.0424 C6H5N- 1 91.0427 -3.6
92.0505 C6H6N- 1 92.0506 -0.57
93.0015 C2H5O2S- 1 93.0016 -0.37
94.0298 C5H4NO- 1 94.0298 -0.72
107.0373 C6H5NO- 1 107.0377 -3.39
120.0455 C7H6NO- 1 120.0455 -0.23
122.0611 C7H8NO- 1 122.0611 -0.06
123.0565 C6H7N2O- 1 123.0564 1.25
141.0016 C6H5O2S- 1 141.0016 0.11
143.0614 C9H7N2- 1 143.0615 -0.22
150.0925 C9H12NO- 2 150.0924 0.55
151.0514 C7H7N2O2- 1 151.0513 0.32
151.0879 C8H11N2O- 1 151.0877 1.61
152.0353 C7H6NO3- 1 152.0353 -0.11
155.0047 C6H5NO2S- 1 155.0046 0.53
156.0126 C6H6NO2S- 1 156.0125 0.88
158.028 C6H8NO2S- 1 158.0281 -0.78
165.067 C8H9N2O2- 1 165.067 0.11
170.9997 C6H5NO3S- 1 170.9996 0.75
184.0438 C8H10NO2S- 1 184.0438 0.42
185.0151 C7H7NO3S- 2 185.0152 -0.55
186.0231 C7H8NO3S- 2 186.023 0.33
191.0826 C10H11N2O2- 2 191.0826 0.15
199.0308 C8H9NO3S- 2 199.0309 -0.16
200.0387 C8H10NO3S- 2 200.0387 0.06
203.0826 C11H11N2O2- 2 203.0826 -0.01
204.0903 C11H12N2O2- 2 204.0904 -0.67
210.0106 C8H6N2O3S- 3 210.0105 0.52
212.0025 C8H6NO4S- 2 212.0023 0.89
212.0387 C9H10NO3S- 2 212.0387 0.2
214.0545 C9H12NO3S- 2 214.0543 0.66
226.0176 C9H8NO4S- 2 226.018 -1.51
228.0336 C9H10NO4S- 2 228.0336 -0.19
229.0288 C8H9N2O4S- 3 229.0289 -0.27
230.093 C12H12N3O2- 1 230.0935 -2.09
236.0267 C10H8N2O3S- 1 236.0261 2.49
237.0342 C10H9N2O3S- 2 237.0339 0.98
239.0496 C10H11N2O3S- 2 239.0496 -0.03
240.0336 C10H10NO4S- 2 240.0336 0.07
240.0696 C11H14NO3S- 2 240.07 -1.41
241.0294 C17H5O2- 2 241.0295 -0.51
242.1299 C14H16N3O- 2 242.1299 -0.11
243.0447 C9H11N2O4S- 3 243.0445 0.73
244.0282 C9H10NO5S- 2 244.0285 -1.18
246.1246 C13H16N3O2- 2 246.1248 -0.98
248.1044 C12H14N3O3- 2 248.1041 1.39
249.0343 C11H9N2O3S- 2 249.0339 1.38
251.0496 C11H11N2O3S- 2 251.0496 0.09
254.0859 C12H16NO3S- 1 254.0856 1.19
255.0446 C10H11N2O4S- 2 255.0445 0.35
257.0602 C10H13N2O4S- 2 257.0602 0.38
259.1325 C14H17N3O2- 2 259.1326 -0.45
260.1406 C14H18N3O2- 3 260.1405 0.46
263.0495 C12H11N2O3S- 1 263.0496 -0.22
264.0573 C12H12N2O3S- 1 264.0574 -0.23
264.135 C13H18N3O3- 1 264.1354 -1.46
265.065 C12H13N2O3S- 1 265.0652 -0.74
267.0446 C11H11N2O4S- 2 267.0445 0.33
269.0604 C11H13N2O4S- 2 269.0602 0.81
274.1199 C14H16N3O3- 2 274.1197 0.71
274.1562 C15H20N3O2- 3 274.1561 0.33
277.0652 C13H13N2O3S- 1 277.0652 -0.17
277.143 C14H19N3O3- 1 277.1432 -0.54
278.0606 C12H12N3O3S- 2 278.0605 0.34
279.0805 C13H15N2O3S- 1 279.0809 -1.46
281.0597 C12H13N2O4S- 1 281.0602 -1.71
282.068 C12H14N2O4S- 1 282.068 -0.02
283.0754 C12H15N2O4S- 1 283.0758 -1.28
287.0835 C12H17NO5S- 1 287.0833 0.62
288.0422 C16H6N3O3- 1 288.0415 2.69
291.0816 C14H15N2O3S- 1 291.0809 2.38
291.1592 C15H21N3O3- 2 291.1588 1.1
292.1306 C14H18N3O4- 2 292.1303 1.17
292.1668 C15H22N3O3- 2 292.1667 0.53
295.0758 C13H15N2O4S- 1 295.0758 -0.17
296.0837 C13H16N2O4S- 1 296.0836 0.32
302.0579 C17H8N3O3- 1 302.0571 2.7
306.092 C14H16N3O3S- 2 306.0918 0.57
309.0916 C14H17N2O4S- 1 309.0915 0.38
310.0862 C13H16N3O4S- 1 310.0867 -1.71
322.0856 C14H16N3O4S- 1 322.0867 -3.45
323.0935 C14H17N3O4S- 1 323.0945 -3.17
324.1024 C14H18N3O4S- 2 324.1024 0.18
326.0815 C13H16N3O5S- 1 326.0816 -0.32
327.0893 C13H17N3O5S- 1 327.0894 -0.46
328.0972 C13H18N3O5S- 1 328.0973 -0.14
334.1234 C16H20N3O3S- 1 334.1231 0.97
338.1182 C17H22O5S- 2 338.1193 -3.47
340.0976 C14H18N3O5S- 1 340.0973 0.9
341.105 C14H19N3O5S- 1 341.1051 -0.32
352.1338 C16H22N3O4S- 1 352.1337 0.42
354.1123 C15H20N3O5S- 1 354.1129 -1.79
354.149 C16H24N3O4S- 1 354.1493 -0.93
355.1209 C15H21N3O5S- 1 355.1207 0.51
356.1289 C15H22N3O5S- 1 356.1286 0.83
366.1494 C17H24N3O4S- 1 366.1493 0.19
369.1365 C16H23N3O5S- 1 369.1364 0.27
384.1601 C17H26N3O5S- 1 384.1599 0.51
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
63.9624 42349.2 40
70.0663 4591.9 4
72.0092 18642.6 17
79.9574 18000.8 17
80.9651 6254.9 5
81.022 3398.9 3
91.0424 2156.8 2
92.0505 2606.8 2
93.0015 71506.8 68
94.0298 3085.6 2
107.0373 6109.1 5
120.0455 3950.2 3
122.0611 26446.9 25
123.0565 3540 3
141.0016 3625.7 3
143.0614 1075.6 1
150.0925 2391.7 2
151.0514 1045.5 1
151.0879 5414.5 5
152.0353 1884.1 1
155.0047 3096.2 2
156.0126 171485.3 164
158.028 2995 2
165.067 12863.2 12
170.9997 2182.2 2
184.0438 1043436.9 999
185.0151 3253.8 3
186.0231 818722.2 783
191.0826 12237.2 11
199.0308 2006.7 1
200.0387 4585.6 4
203.0826 9799 9
204.0903 3181.1 3
210.0106 4710.9 4
212.0025 5049.1 4
212.0387 31552.2 30
214.0545 923725.2 884
226.0176 1139.2 1
228.0336 12682.2 12
229.0288 6613.4 6
230.093 1266.6 1
236.0267 2187.9 2
237.0342 1779.9 1
239.0496 10637.4 10
240.0336 11685.5 11
240.0696 1054.8 1
241.0294 1216.3 1
242.1299 3718 3
243.0447 10975.8 10
244.0282 4149.4 3
246.1246 3988.3 3
248.1044 4887.7 4
249.0343 2603.4 2
251.0496 22732 21
254.0859 2164.6 2
255.0446 71287.9 68
257.0602 29483.9 28
259.1325 5382.5 5
260.1406 3380.8 3
263.0495 3539.8 3
264.0573 9235.4 8
264.135 2040.9 1
265.065 3488.4 3
267.0446 5675.1 5
269.0604 11547.7 11
274.1199 7168.8 6
274.1562 31924.4 30
277.0652 7067.5 6
277.143 29802 28
278.0606 2533.5 2
279.0805 3123 2
281.0597 1060.6 1
282.068 32170.7 30
283.0754 8144.8 7
287.0835 2533.8 2
288.0422 15561.2 14
291.0816 2175.8 2
291.1592 2841.3 2
292.1306 6682.4 6
292.1668 21389.3 20
295.0758 48704.6 46
296.0837 41984.3 40
302.0579 6150.7 5
306.092 11364.2 10
309.0916 17853.4 17
310.0862 17931.2 17
322.0856 4110.5 3
323.0935 7911.1 7
324.1024 21453.3 20
326.0815 1958.1 1
327.0893 2180.4 2
328.0972 59315.8 56
334.1234 7127.6 6
338.1182 48313.7 46
340.0976 15744.2 15
341.105 14971.5 14
352.1338 67799.8 64
354.1123 2736.1 2
354.149 4860.3 4
355.1209 18399.3 17
356.1289 622340.1 595
366.1494 35650.4 34
369.1365 55925.2 53
384.1601 437089.6 418
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