ACCESSION: MSBNK-Eawag-EQ339959
RECORD_TITLE: Amisulpride N-Oxide; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 430.1652
MS$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$SPLASH: splash10-03di-9000000000-02e2370c8ac12919ff88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.45
56.9804 C2HS- 1 56.9804 -0.96
63.9625 O2S- 1 63.9624 0.64
64.9703 HO2S- 1 64.9703 -0.06
65.0033 C4HO- 1 65.0033 0.95
65.0397 C5H5- 1 65.0397 0.71
65.9986 C3NO- 1 65.9985 0.65
66.0349 C4H4N- 1 66.0349 -0.65
67.019 C4H3O- 1 67.0189 0.92
68.0143 C3H2NO- 1 68.0142 1.51
74.0039 C5N- 1 74.0036 3.88
76.0194 C5H2N- 1 76.0193 1.02
78.0351 C5H4N- 1 78.0349 2.02
80.027 C5H4O- 1 80.0268 2.71
88.0193 C6H2N- 1 88.0193 0.31
89.0272 C6H3N- 1 89.0271 1.49
90.0349 C6H4N- 1 90.0349 -0.03
91.019 C6H3O- 1 91.0189 1.12
92.0142 C5H2NO- 1 92.0142 0.25
92.0506 C6H6N- 1 92.0506 0.62
93.0346 C6H5O- 1 93.0346 0.56
94.03 C5H4NO- 1 94.0298 1.3
104.0143 C6H2NO- 1 104.0142 0.99
105.0221 C6H3NO- 1 105.022 0.64
106.0299 C6H4NO- 1 106.0298 0.5
107.0378 C6H5NO- 1 107.0377 1.19
115.0302 C7H3N2- 1 115.0302 0.16
117.046 C7H5N2- 2 117.0458 1.69
118.0299 C7H4NO- 1 118.0298 0.95
120.0455 C7H6NO- 1 120.0455 0.35
122.0249 C6H4NO2- 1 122.0248 1.3
133.0409 C7H5N2O- 2 133.0407 1.38
144.0452 C9H6NO- 2 144.0455 -1.93
146.0247 C8H4NO2- 3 146.0248 -0.22
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
50.0036 34776.1 120
56.9804 417.1 1
63.9625 288908.6 999
64.9703 3126.4 10
65.0033 3212.9 11
65.0397 4652.6 16
65.9986 19932.2 68
66.0349 3652.5 12
67.019 380.6 1
68.0143 790.8 2
74.0039 446.6 1
76.0194 3728 12
78.0351 1337.6 4
80.027 1406 4
88.0193 11000.4 38
89.0272 761.2 2
90.0349 14845.6 51
91.019 699.5 2
92.0142 5682.7 19
92.0506 8748.9 30
93.0346 1604.6 5
94.03 696.4 2
104.0143 2086.9 7
105.0221 4103.2 14
106.0299 589 2
107.0378 2623.1 9
115.0302 673.3 2
117.046 490.5 1
118.0299 9647 33
120.0455 5117.4 17
122.0249 450 1
133.0409 608.4 2
144.0452 308.3 1
146.0247 718.3 2
//
