ACCESSION: MSBNK-Eawag-EQ339909
RECORD_TITLE: Amisulpride N-Oxide; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0gb9-9000000000-f7ed84f199116efccc66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 1.05
52.0182 C3H2N+ 1 52.0182 0.86
52.0308 C4H4+ 1 52.0308 0.55
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.44
54.0339 C3H4N+ 1 54.0338 0.45
54.0464 C4H6+ 1 54.0464 0.53
55.0179 C3H3O+ 1 55.0178 0.52
56.0495 C3H6N+ 1 56.0495 0.26
56.9794 C2HS+ 1 56.9793 0.4
57.9872 C2H2S+ 1 57.9872 0.47
58.0287 C2H4NO+ 1 58.0287 -0.18
58.0652 C3H8N+ 1 58.0651 0.59
58.995 C2H3S+ 1 58.995 -0.13
59.9664 COS+ 1 59.9664 -0.78
59.9902 CH2NS+ 1 59.9902 -0.94
61.0073 C5H+ 1 61.0073 0.06
62.0151 C5H2+ 1 62.0151 0.3
63.023 C5H3+ 1 63.0229 0.53
64.0182 C4H2N+ 1 64.0182 0.38
64.0308 C5H4+ 1 64.0308 0.13
65.026 C4H3N+ 1 65.026 0.3
65.0386 C5H5+ 1 65.0386 0.36
66.0338 C4H4N+ 1 66.0338 0.22
66.0464 C5H6+ 1 66.0464 0.28
67.0052 C3HNO+ 1 67.0053 -0.97
67.0179 C4H3O+ 1 67.0178 0.43
67.0416 C4H5N+ 1 67.0417 -0.16
68.0131 C3H2NO+ 1 68.0131 0
68.0495 C4H6N+ 1 68.0495 -0.08
68.9793 C3HS+ 1 68.9793 0.04
68.9971 C3HO2+ 1 68.9971 -0.52
69.9746 C2NS+ 1 69.9746 0.19
69.9872 C3H2S+ 1 69.9872 -0.04
70.0287 C3H4NO+ 1 70.0287 -0.72
70.0651 C4H8N+ 1 70.0651 -0.51
70.995 C3H3S+ 1 70.995 -0.39
74.0151 C6H2+ 1 74.0151 -0.43
74.06 C3H8NO+ 1 74.06 -0.68
75.0103 C5HN+ 1 75.0104 -0.27
75.0229 C6H3+ 1 75.0229 -0.62
76.0182 C5H2N+ 1 76.0182 -0.34
77.0022 C5HO+ 1 77.0022 -0.4
77.0259 C5H3N+ 1 77.026 -0.92
77.0385 C6H5+ 1 77.0386 -0.73
78.0338 C5H4N+ 1 78.0338 0.19
79.0178 C5H3O+ 1 79.0178 -0.14
79.0416 C5H5N+ 1 79.0417 -0.26
80.0131 C4H2NO+ 1 80.0131 -0.5
80.0495 C5H6N+ 1 80.0495 -0.07
80.9794 C4HS+ 1 80.9793 0.53
81.0336 C5H5O+ 1 81.0335 0.85
81.9745 C3NS+ 1 81.9746 -0.57
81.9871 C4H2S+ 1 81.9872 -0.27
82.0288 C4H4NO+ 1 82.0287 0.85
82.995 C4H3S+ 1 82.995 -0.09
83.9665 C3OS+ 1 83.9664 0.75
83.9902 C3H2NS+ 1 83.9902 -0.43
84.0028 C4H4S+ 1 84.0028 0.09
84.9743 C3HOS+ 1 84.9743 0.21
85.0106 C4H5S+ 1 85.0106 -0.68
85.9818 C3H2OS+ 1 85.9821 -3.46
88.0182 C6H2N+ 1 88.0182 0.62
89.026 C6H3N+ 1 89.026 -0.01
90.0339 C6H4N+ 1 90.0338 0.6
91.0417 C6H5N+ 1 91.0417 0.43
92.0495 C6H6N+ 1 92.0495 0.37
92.9794 C5HS+ 1 92.9793 0.13
93.0209 C5H3NO+ 1 93.0209 0.27
93.0337 C6H5O+ 1 93.0335 2.24
93.0573 C6H7N+ 1 93.0573 -0.01
93.9872 C5H2S+ 1 93.9872 0.08
94.0288 C5H4NO+ 1 94.0287 0.53
94.0413 C6H6O+ 1 94.0413 -0.17
94.0652 C6H8N+ 1 94.0651 0.36
94.995 C5H3S+ 1 94.995 0.24
95.0365 C5H5NO+ 1 95.0366 -0.69
95.049 C6H7O+ 1 95.0491 -0.96
95.9902 C4H2NS+ 1 95.9902 -0.28
96.0444 C5H6NO+ 1 96.0444 0.41
96.9982 C4H3NS+ 1 96.9981 0.91
97.9821 C4H2OS+ 1 97.9821 -0.28
98.0965 C6H12N+ 1 98.0964 0.45
104.0131 C6H2NO+ 1 104.0131 0.38
104.0495 C7H6N+ 1 104.0495 0.62
105.0449 C6H5N2+ 1 105.0447 1.77
106.005 C6H2O2+ 1 106.0049 0.56
106.0288 C6H4NO+ 1 106.0287 0.28
106.9824 C5HNS+ 1 106.9824 0.17
107.0128 C6H3O2+ 1 107.0128 0.04
107.0365 C6H5NO+ 1 107.0366 -0.42
107.9903 C5H2NS+ 1 107.9902 0.68
108.9741 C5HOS+ 1 108.9743 -1.4
110.0058 C5H4NS+ 1 110.0059 -0.6
110.06 C6H8NO+ 1 110.06 0
111.0315 C5H5NO2+ 1 111.0315 0.36
112.0393 C5H6NO2+ 1 112.0393 0.4
118.0288 C7H4NO+ 1 118.0287 0.17
119.0606 C7H7N2+ 1 119.0604 1.64
119.9903 C6H2NS+ 1 119.9902 0.03
120.0445 C7H6NO+ 1 120.0444 0.58
122.0058 C6H4NS+ 1 122.0059 -0.46
122.0238 C6H4NO2+ 1 122.0237 0.94
132.008 C7H2NO2+ 1 132.008 0.04
140.034 C6H6NO3+ 1 140.0342 -1.85
150.0185 C7H4NO3+ 1 150.0186 -0.8
151.0263 C7H5NO3+ 1 151.0264 -0.69
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
50.0151 8697591 338
51.023 9402378 365
52.0182 18390532 714
52.0308 1574295.2 61
53.0022 10597738 411
53.0386 4651209 180
53.9975 652840.5 25
54.0339 3304387.8 128
54.0464 1130820.1 43
55.0179 3303568.8 128
56.0495 816651.2 31
56.9794 1017130 39
57.9872 987104.9 38
58.0287 297100.3 11
58.0652 93350.9 3
58.995 715049 27
59.9664 298283.3 11
59.9902 75953.6 2
61.0073 843771.9 32
62.0151 4423770.5 171
63.023 16718758 649
64.0182 5641831.5 219
64.0308 5673444.5 220
65.026 5608268.5 217
65.0386 25705972 999
66.01 685812.25 26
66.0338 2029038.1 78
66.0464 13511917 525
67.0052 124387.7 4
67.0179 499815.4 19
67.0416 2434913 94
68.0131 9333365 362
68.0495 1010162.1 39
68.9793 8717757 338
68.9971 752858.4 29
69.9746 325213.4 12
69.9872 3587998 139
70.0287 269140.2 10
70.0651 1895955.2 73
70.995 697484.4 27
74.0151 1134225.6 44
74.06 95878.9 3
75.0103 1147236 44
75.0229 1333915.6 51
76.0182 7669694 298
77.0022 1395681.1 54
77.0259 1564654.1 60
77.0385 443409.4 17
78.0102 817352.9375 31
78.0338 9028967 350
79.0178 2806020.2 109
79.0416 2216966.8 86
80.0131 4085355 158
80.0495 1404914.2 54
80.9794 981192.8 38
81.0336 693153.6 26
81.9745 95341.9 3
81.9871 1192549.6 46
82.0288 112790.1 4
82.9824 273427.0313 10
82.995 542020.9 21
83.9665 157304 6
83.9902 407948.2 15
84.0028 130048.6 5
84.9743 633461.9 24
85.0106 137115.3 5
85.9818 87873.1 3
88.0182 473204.6 18
89.026 760440 29
90.0339 1718789.1 66
91.0417 3304731.2 128
92.0495 3426269 133
92.9794 1059630.4 41
93.0209 96012.1 3
93.0337 148704.5 5
93.0573 404106.5 15
93.9746 274947.875 10
93.9872 337895.7 13
94.0288 1810395.8 70
94.0413 98313.9 3
94.0652 148045.8 5
94.995 801517.3 31
95.0365 351925.9 13
95.049 768898.2 29
95.9902 164289.2 6
96.0444 654104.4 25
96.9982 654198.7 25
97.9821 366439.5 14
98.0965 503396.5 19
104.0131 1316115.2 51
104.0495 519942.4 20
105.0449 545007.2 21
106.005 560107.2 21
106.0288 4562928 177
106.9824 950114.2 36
107.0128 3784194 147
107.0365 509070.7 19
107.9903 684197.8 26
108.9741 125102.6 4
110.0058 102725.6 3
110.06 106711.5 4
111.0315 92208 3
112.0393 1265960.9 49
117.9745 345624.0938 13
118.0288 73662.9 2
119.0606 104874.5 4
119.9903 601307.4 23
120.0445 1056397.6 41
122.0058 106759.8 4
122.0238 77798 3
132.008 1752316 68
140.034 312668.9 12
150.0185 322909.8 12
151.0263 85839.4 3
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