ACCESSION: MSBNK-Eawag-EQ339905
RECORD_TITLE: Amisulpride N-Oxide; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0002-1910000000-354b5691fa7ec6a75655
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -2.47
53.0385 C4H5+ 1 53.0386 -0.69
54.0338 C3H4N+ 1 54.0338 -0.1
55.0178 C3H3O+ 1 55.0178 -0.75
56.0495 C3H6N+ 1 56.0495 0.08
58.0651 C3H8N+ 1 58.0651 -0.27
58.995 C2H3S+ 1 58.995 0.04
65.0259 C4H3N+ 1 65.026 -1.39
65.0386 C5H5+ 1 65.0386 -0.1
66.0338 C4H4N+ 1 66.0338 -0.24
66.0464 C5H6+ 1 66.0464 -0.02
67.0416 C4H5N+ 1 67.0417 -1.2
67.0542 C5H7+ 1 67.0542 -0.1
68.0131 C3H2NO+ 1 68.0131 -0.15
68.0495 C4H6N+ 1 68.0495 -0.23
68.9793 C3HS+ 1 68.9793 -0.69
69.0573 C4H7N+ 1 69.0573 -0.3
70.0287 C3H4NO+ 1 70.0287 -0.29
70.0651 C4H8N+ 1 70.0651 -0.08
70.995 C3H3S+ 1 70.995 0.03
74.06 C3H8NO+ 1 74.06 -0.54
78.0337 C5H4N+ 1 78.0338 -1.1
79.0178 C5H3O+ 1 79.0178 -0.77
79.0416 C5H5N+ 1 79.0417 -0.89
80.013 C4H2NO+ 1 80.0131 -1.25
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 1 81.0335 0.6
82.0287 C4H4NO+ 1 82.0287 -0.73
82.0651 C5H8N+ 1 82.0651 -0.31
82.9949 C4H3S+ 1 82.995 -0.93
83.0127 C4H3O2+ 1 83.0128 -0.67
84.0808 C5H10N+ 1 84.0808 0.05
84.9742 C3HOS+ 1 84.9743 -0.26
85.0106 C4H5S+ 1 85.0106 -0.44
85.0648 C5H9O+ 1 85.0648 0.1
86.0059 C3H4NS+ 1 86.0059 0.16
86.9899 C3H3OS+ 1 86.9899 -0.02
91.0416 C6H5N+ 1 91.0417 -0.78
92.0494 C6H6N+ 1 92.0495 -0.28
93.0573 C6H7N+ 1 93.0573 0.32
94.0287 C5H4NO+ 1 94.0287 -0.53
94.0414 C6H6O+ 1 94.0413 0.47
94.0652 C6H8N+ 1 94.0651 0.26
94.995 C5H3S+ 1 94.995 0.24
95.0366 C5H5NO+ 1 95.0366 -0.16
95.073 C6H9N+ 1 95.073 0.62
96.0444 C5H6NO+ 1 96.0444 0
96.0807 C6H10N+ 1 96.0808 -0.79
97.0107 C5H5S+ 1 97.0106 0.23
97.0522 C5H7NO+ 1 97.0522 -0.26
98.0964 C6H12N+ 1 98.0964 0.04
98.9899 C4H3OS+ 1 98.9899 -0.32
104.0495 C7H6N+ 1 104.0495 0.62
106.0287 C6H4NO+ 1 106.0287 -0.66
107.0128 C6H3O2+ 1 107.0128 0.51
107.0365 C6H5NO+ 1 107.0366 -0.33
107.9902 C5H2NS+ 1 107.9902 -0.43
108.0444 C6H6NO+ 1 108.0444 -0.28
109.0283 C6H5O2+ 1 109.0284 -1.15
109.0523 C6H7NO+ 1 109.0522 0.41
110.0059 C5H4NS+ 1 110.0059 0.12
110.06 C6H8NO+ 1 110.06 -0.09
110.0964 C7H12N+ 1 110.0964 -0.05
110.99 C5H3OS+ 1 110.9899 0.43
111.9851 C4H2NOS+ 1 111.9852 -0.28
112.0216 C5H6NS+ 1 112.0215 0.03
112.0393 C5H6NO2+ 1 112.0393 0.05
113.0055 C5H5OS+ 1 113.0056 -0.37
114.0914 C6H12NO+ 1 114.0913 0.17
119.9903 C6H2NS+ 1 119.9902 0.7
120.0444 C7H6NO+ 1 120.0444 0.16
121.0522 C7H7NO+ 1 121.0522 0.12
122.0059 C6H4NS+ 1 122.0059 -0.3
122.0238 C6H4NO2+ 1 122.0237 1.27
122.0362 C7H6O2+ 1 122.0362 -0.17
123.0314 C6H5NO2+ 1 123.0315 -0.49
124.0393 C6H6NO2+ 1 124.0393 0.36
124.993 C5H3NOS+ 1 124.993 0.35
125.0055 C6H5OS+ 1 125.0056 -0.66
125.0471 C6H7NO2+ 1 125.0471 -0.24
128.0165 C5H6NOS+ 1 128.0165 0.62
129.9958 C4H4NO2S+ 1 129.9957 0.65
132.008 C7H2NO2+ 1 132.008 -0.04
135.0314 C7H5NO2+ 1 135.0315 -0.44
135.9852 C6H2NOS+ 1 135.9852 0.43
136.0393 C7H6NO2+ 1 136.0393 -0.26
138.0009 C6H4NOS+ 1 138.0008 0.28
138.0186 C6H4NO3+ 1 138.0186 0.29
139.0088 C6H5NOS+ 1 139.0086 0.89
140.0165 C6H6NOS+ 1 140.0165 -0.01
141.0004 C6H5O2S+ 1 141.0005 -0.4
147.0315 C8H5NO2+ 3 147.0315 0.07
148.003 C7H2NO3+ 1 148.0029 0.27
148.0392 C8H6NO2+ 2 148.0393 -0.64
149.0472 H11N3O4S+ 2 149.0465 4.57
150.0008 C7H4NOS+ 1 150.0008 -0.14
150.0184 C7H4NO3+ 1 150.0186 -0.93
150.055 C8H8NO2+ 2 150.055 0.17
152.0165 C7H6NOS+ 1 152.0165 0.52
152.0342 C7H6NO3+ 1 152.0342 0.07
152.9879 C6H3NO2S+ 1 152.9879 -0.07
153.0006 C7H5O2S+ 1 153.0005 1
158.0271 C6H8NO2S+ 1 158.027 0.53
163.0264 C8H5NO3+ 2 163.0264 0.03
163.9801 C7H2NO2S+ 1 163.9801 0.21
164.0344 C8H6NO3+ 2 164.0342 0.86
165.0418 C8H7NO3+ 2 165.042 -1.36
165.996 C7H4NO2S+ 1 165.9957 1.65
166.0136 C7H4NO4+ 1 166.0135 0.64
168.0114 C7H6NO2S+ 1 168.0114 0.14
177.9957 C8H4NO2S+ 1 177.9957 0.02
180.0119 C8H6NO2S+ 1 180.0114 3.08
196.0063 C14N2+ 2 196.0056 3.57
197.0145 C8H7NO3S+ 1 197.0141 1.85
214.0169 C8H8NO4S+ 2 214.0169 0.12
242.0482 C10H12NO4S+ 2 242.0482 0.1
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
53.0021 1050367.4 3
53.0385 760143.2 2
54.0338 1475184.8 4
55.0178 371078.8 1
56.0495 1632853 5
58.0651 947140.4 3
58.995 1256859.4 4
65.0259 325127.7 1
65.0386 1197486.2 3
66.0338 1030194.6 3
66.0464 5708721 18
67.0416 726871.8 2
67.0542 2709859.5 9
68.0131 367121.9 1
68.0495 1618660 5
68.9793 425264.4 1
69.0573 1237040.5 4
70.0287 321818.3 1
70.0651 3412970.2 11
70.995 826301.2 2
74.06 14489999 48
78.0337 734015.1 2
79.0178 330807.8 1
79.0416 627785.7 2
80.013 762938.6 2
80.0494 1716212.6 5
81.0335 803214 2
82.0287 464602 1
82.0651 1656677.8 5
82.9949 1184811.6 3
83.0127 474488.3 1
84.0808 2112329.2 7
84.9742 366821.1 1
85.0106 2437061.8 8
85.0648 303841.8 1
86.0059 404886.1 1
86.9899 1206324.5 4
91.0416 951654.2 3
92.0494 2090536.9 6
93.0573 2933743.5 9
94.0287 921856.8 3
94.0414 1102140.9 3
94.0652 1083699.4 3
94.995 357055.3 1
95.0366 2749878.8 9
95.073 336160.9 1
96.0444 5390513 17
96.0807 1328278.4 4
97.0107 788239.6 2
97.0522 1310248.9 4
98.0964 24863598 82
98.9899 1238950.4 4
104.0495 400836.6 1
106.0287 797189.9 2
107.0128 1297757.6 4
107.0365 2236487.2 7
107.9902 5047490 16
108.0444 9638365 32
109.0283 736541.1 2
109.0523 410245.9 1
110.0059 7797057 25
110.06 407786.3 1
110.0964 2007237.8 6
110.99 389970.1 1
111.9851 1271743 4
112.0216 2301756.2 7
112.0393 476478.7 1
113.0055 2176593.5 7
114.0914 1201685 3
119.9903 1249135.2 4
120.0444 3157138 10
121.0522 14868607 49
122.0059 1259340.1 4
122.0238 1541086.4 5
122.0362 13069267 43
123.0314 380887.5 1
124.0393 5689317 18
124.993 1863780.4 6
125.0055 453361.3 1
125.0471 491672.1 1
128.0165 609969.5 2
129.9958 486810.7 1
132.008 5538658.5 18
135.0314 1490676.8 4
135.9852 1692610.4 5
136.0393 842906.2 2
138.0009 5177593 17
138.0186 6964567 23
139.0088 557089.9 1
140.0165 22001520 73
141.0004 1043301.1 3
147.0315 31238194 103
148.003 434905 1
148.0392 640369 2
149.0472 62303600 207
150.0008 2673014 8
150.0184 737123.4 2
150.055 5804608.5 19
152.0165 521066.8 1
152.0342 2489813 8
152.9879 771931 2
153.0006 372336.4 1
158.0271 1297504.9 4
163.0264 2282136.8 7
163.9801 402378.9 1
164.0344 2057863.9 6
165.0418 700746.6 2
165.996 1013428 3
166.0136 324240.8 1
168.0114 67570984 224
177.9957 20335826 67
180.0119 750887.6 2
196.0063 300607648 999
197.0145 1057823.1 3
214.0169 27642672 91
242.0482 54550316 181
//
