ACCESSION: MSBNK-Eawag-EQ339957
RECORD_TITLE: Amisulpride N-Oxide; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 430.1652
MS$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$SPLASH: splash10-03di-9500000000-cf5435d72a83754a6b3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.65
63.9625 O2S- 1 63.9624 0.64
64.9703 HO2S- 1 64.9703 0.4
65.0033 C4HO- 1 65.0033 0.33
65.0398 C5H5- 1 65.0397 1.33
65.9986 C3NO- 1 65.9985 0.65
66.035 C4H4N- 1 66.0349 0.56
67.0189 C4H3O- 1 67.0189 -0.27
68.0144 C3H2NO- 1 68.0142 3.13
68.0506 C4H6N- 1 68.0506 0.55
68.9982 C3HO2- 1 68.9982 -0.33
76.0194 C5H2N- 1 76.0193 1.28
78.035 C5H4N- 1 78.0349 1.63
80.0268 C5H4O- 1 80.0268 0.71
88.0193 C6H2N- 1 88.0193 -0.03
89.0269 C6H3N- 1 89.0271 -1.88
90.0349 C6H4N- 1 90.0349 0.08
91.0191 C6H3O- 1 91.0189 1.45
91.0427 C6H5N- 1 91.0427 -0.09
92.0142 C5H2NO- 1 92.0142 0.14
92.0506 C6H6N- 1 92.0506 0.4
93.0016 C2H5O2S- 1 93.0016 -0.15
93.0347 C6H5O- 1 93.0346 1.2
94.0298 C5H4NO- 1 94.0298 0.03
95.014 C5H3O2- 1 95.0139 1.44
96.0455 C5H6NO- 1 96.0455 -0.29
102.0349 C7H4N- 1 102.0349 0.07
103.0428 C7H5N- 1 103.0427 0.7
104.0142 C6H2NO- 1 104.0142 0.31
104.0381 C6H4N2- 1 104.038 0.7
104.0507 C7H6N- 1 104.0506 1.41
105.022 C6H3NO- 1 105.022 -0.31
106.0299 C6H4NO- 1 106.0298 0.4
107.0377 C6H5NO- 1 107.0377 0.45
108.0219 C6H4O2- 1 108.0217 1.59
108.0456 C6H6NO- 1 108.0455 0.58
115.0302 C7H3N2- 1 115.0302 0.59
117.046 C7H5N2- 2 117.0458 1.27
118.0299 C7H4NO- 1 118.0298 0.62
119.0377 C7H5NO- 1 119.0377 0.48
120.0455 C7H6NO- 1 120.0455 0.35
121.0296 C7H5O2- 1 121.0295 1.13
122.0247 C6H4NO2- 1 122.0248 -0.1
122.0611 C7H8NO- 1 122.0611 -0.14
123.0327 C6H5NO2- 1 123.0326 0.59
131.0378 C8H5NO- 2 131.0377 0.82
132.0092 C7H2NO2- 2 132.0091 0.59
132.0329 C7H4N2O- 1 132.0329 0.22
132.0454 C8H6NO- 2 132.0455 -0.51
133.017 C7H3NO2- 2 133.0169 0.85
133.0408 C7H5N2O- 2 133.0407 0.55
133.0533 C8H7NO- 2 133.0533 -0.02
134.0247 C7H4NO2- 1 134.0248 -0.16
134.0614 C8H8NO- 1 134.0611 1.66
135.0327 C7H5NO2- 1 135.0326 0.61
136.0405 C7H6NO2- 1 136.0404 0.5
143.0251 C8H3N2O- 1 143.0251 -0.18
144.0455 C9H6NO- 3 144.0455 -0.12
145.0408 C8H5N2O- 2 145.0407 0.58
146.0248 C8H4NO2- 3 146.0248 0.33
146.0486 C8H6N2O- 2 146.0486 0.2
146.0613 C9H8NO- 1 146.0611 1.32
147.0325 C2H11O5S- 3 147.0333 -4.88
147.0566 C8H7N2O- 2 147.0564 1.18
148.0405 C8H6NO2- 2 148.0404 0.59
150.0196 C7H4NO3- 1 150.0197 -0.31
152.0353 C7H6NO3- 1 152.0353 -0.31
156.0128 C6H6NO2S- 1 156.0125 2.29
158.0488 C9H6N2O- 2 158.0486 1.19
159.02 C8H3N2O2- 2 159.02 0.25
159.0564 C9H7N2O- 2 159.0564 0.09
160.0281 C8H4N2O2- 2 160.0278 1.53
161.0358 C8H5N2O2- 2 161.0357 0.61
162.0437 C8H6N2O2- 2 162.0435 1.14
163.0275 C8H5NO3- 2 163.0275 0.36
171.0566 C10H7N2O- 2 171.0564 1.13
175.0512 C9H7N2O2- 2 175.0513 -0.35
183.0564 C11H7N2O- 2 183.0564 0.02
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
50.0036 11331.1 23
63.9625 484104.3 999
64.9703 9064.6 18
65.0033 1780.3 3
65.0398 3641.8 7
65.9986 43934.8 90
66.035 9950.5 20
67.0189 2263.5 4
68.0144 836 1
68.0506 2341.3 4
68.9982 501 1
76.0194 3008.4 6
78.035 1900.5 3
80.0268 26135.3 53
88.0193 6315.5 13
89.0269 650.5 1
90.0349 50116.2 103
91.0191 1852.6 3
91.0427 12328.6 25
92.0142 24316.1 50
92.0506 136380.6 281
93.0016 27557.8 56
93.0347 3803.1 7
94.0298 9828.2 20
95.014 2604.1 5
96.0455 536.7 1
102.0349 1771.2 3
103.0428 701.1 1
104.0142 8479.8 17
104.0381 2821.6 5
104.0507 744.1 1
105.022 12509.4 25
106.0299 3959.9 8
107.0377 180956.2 373
108.0219 715.8 1
108.0456 4008.3 8
115.0302 2587 5
117.046 1771.2 3
118.0299 18858.6 38
119.0377 559.5 1
120.0455 131807.7 271
121.0296 633.7 1
122.0247 10186.6 21
122.0611 6653.7 13
123.0327 1609.4 3
131.0378 1432.5 2
132.0092 3686.7 7
132.0329 4559.4 9
132.0454 679.4 1
133.017 3832.6 7
133.0408 6477 13
133.0533 802 1
134.0247 10350.9 21
134.0614 2158.4 4
135.0327 9130.7 18
136.0405 6297.1 12
143.0251 819.8 1
144.0455 3425.7 7
145.0408 7367.4 15
146.0248 12298.3 25
146.0486 828.2 1
146.0613 641.1 1
147.0325 2965.4 6
147.0566 5686.8 11
148.0405 34846.1 71
150.0196 5154.7 10
152.0353 4382 9
156.0128 1611.9 3
158.0488 1555.8 3
159.02 776.3 1
159.0564 828 1
160.0281 1475.4 3
161.0358 17072.2 35
162.0437 5407.2 11
163.0275 618.3 1
171.0566 784.4 1
175.0512 724.8 1
183.0564 708.3 1
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