ACCESSION: MSBNK-Eawag-EQ339958
RECORD_TITLE: Amisulpride N-Oxide; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-03di-9200000000-4db96f173a689a359dab
PK$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 0.86
65.0033 C4HO- 1 65.0033 0.18
65.0397 C5H5- 1 65.0397 0.1
65.9986 C3NO- 1 65.9985 0.65
66.0349 C4H4N- 1 66.0349 0.41
67.019 C4H3O- 1 67.0189 0.47
68.0142 C3H2NO- 1 68.0142 0.48
74.0037 C5N- 1 74.0036 0.78
76.0194 C5H2N- 1 76.0193 1.02
78.0349 C5H4N- 1 78.0349 -0.42
80.0268 C5H4O- 1 80.0268 0.33
88.0193 C6H2N- 1 88.0193 -0.03
89.0272 C6H3N- 1 89.0271 1.37
90.0349 C6H4N- 1 90.0349 -0.25
91.019 C6H3O- 1 91.0189 0.57
91.0428 C6H5N- 1 91.0427 0.35
92.0142 C5H2NO- 1 92.0142 0.14
92.0506 C6H6N- 1 92.0506 0.19
93.0016 C2H5O2S- 1 93.0016 0.82
93.0347 C6H5O- 1 93.0346 1.63
94.0298 C5H4NO- 1 94.0298 -0.08
95.0139 C5H3O2- 1 95.0139 0.07
102.0349 C7H4N- 1 102.0349 -0.22
104.0142 C6H2NO- 1 104.0142 0.31
104.038 C6H4N2- 1 104.038 0.03
105.022 C6H3NO- 1 105.022 0.07
106.0297 C6H4NO- 1 106.0298 -1.67
107.0377 C6H5NO- 1 107.0377 0.16
108.0456 C6H6NO- 1 108.0455 0.76
115.0303 C7H3N2- 2 115.0302 1.29
117.0459 C7H5N2- 1 117.0458 0.33
118.0299 C7H4NO- 1 118.0298 0.95
120.0455 C7H6NO- 1 120.0455 0.27
122.0249 C6H4NO2- 1 122.0248 0.8
122.0612 C7H8NO- 1 122.0611 0.76
132.0092 C7H2NO2- 2 132.0091 1.05
133.0168 C7H3NO2- 1 133.0169 -0.95
133.041 C7H5N2O- 2 133.0407 1.76
134.0248 C7H4NO2- 1 134.0248 0.13
135.0327 C7H5NO2- 1 135.0326 0.84
136.0405 C7H6NO2- 1 136.0404 0.87
143.025 C8H3N2O- 1 143.0251 -0.67
144.0454 C9H6NO- 2 144.0455 -0.26
145.0409 C8H5N2O- 2 145.0407 0.78
146.0249 C8H4NO2- 2 146.0248 0.74
148.0407 C8H6NO2- 1 148.0404 2.28
150.0199 C7H4NO3- 1 150.0197 1.82
160.0284 C8H4N2O2- 2 160.0278 3.65
161.0357 C8H5N2O2- 2 161.0357 0.06
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
50.0036 26934 63
63.9625 422159.9 999
64.9703 6595 15
65.0033 4050.2 9
65.0397 4838.7 11
65.9986 31240.1 73
66.0349 6472.5 15
67.019 856.6 2
68.0142 1833.6 4
74.0037 455.7 1
76.0194 6766.6 16
78.0349 3532.2 8
80.0268 10027.3 23
88.0193 12083.9 28
89.0272 781.9 1
90.0349 28041.3 66
91.019 1639.9 3
91.0428 1959 4
92.0142 12808 30
92.0506 42698.6 101
93.0016 1943.4 4
93.0347 2993.4 7
94.0298 6871.7 16
95.0139 626.2 1
102.0349 689.2 1
104.0142 8434.6 19
104.038 1609 3
105.022 8317.5 19
106.0297 2699.9 6
107.0377 28542.7 67
108.0456 650.9 1
115.0303 2782.4 6
117.0459 643.5 1
118.0299 21604.5 51
120.0455 43152.2 102
122.0249 3508.6 8
122.0612 1418.7 3
132.0092 633.8 1
133.0168 466.4 1
133.041 2093 4
134.0248 684.7 1
135.0327 1978.6 4
136.0405 639 1
143.025 452.9 1
144.0454 1870.1 4
145.0409 3433.2 8
146.0249 6166.4 14
148.0407 2992.8 7
150.0199 565.5 1
160.0284 507.7 1
161.0357 4532.4 10
//
