ACCESSION: MSBNK-Eawag-EQ339904
RECORD_TITLE: Amisulpride N-Oxide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0007-1890000000-24bbe3b9522cb4d4992a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -1.03
56.0494 C3H6N+ 1 56.0495 -0.64
58.0651 C3H8N+ 1 58.0651 -0.1
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.63
67.0542 C5H7+ 1 67.0542 -0.4
68.0494 C4H6N+ 1 68.0495 -0.82
69.0573 C4H7N+ 1 69.0573 -0.3
70.0651 C4H8N+ 1 70.0651 -0.37
71.0491 C4H7O+ 1 71.0491 -0.44
72.0807 C4H10N+ 1 72.0808 -0.63
74.06 C3H8NO+ 1 74.06 -0.68
80.0494 C5H6N+ 1 80.0495 -1.32
82.0651 C5H8N+ 1 82.0651 -0.8
84.0807 C5H10N+ 1 84.0808 -0.31
85.0648 C5H9O+ 1 85.0648 -0.37
93.0573 C6H7N+ 1 93.0573 0.1
95.0365 C5H5NO+ 1 95.0366 -0.27
96.0444 C5H6NO+ 1 96.0444 0
96.0807 C6H10N+ 1 96.0808 -1.1
97.0522 C5H7NO+ 1 97.0522 -0.26
98.0964 C6H12N+ 1 98.0964 -0.16
107.0365 C6H5NO+ 1 107.0366 -0.7
107.99 C5H2NS+ 1 107.9902 -2.1
108.0444 C6H6NO+ 1 108.0444 0.09
110.0058 C5H4NS+ 1 110.0059 -0.42
110.0964 C7H12N+ 1 110.0964 -0.14
111.1041 C7H13N+ 1 111.1043 -1.27
112.0215 C5H6NS+ 1 112.0215 -0.86
114.0914 C6H12NO+ 1 114.0913 0.17
120.0445 C7H6NO+ 1 120.0444 0.75
121.0523 C7H7NO+ 1 121.0522 0.62
122.0361 C7H6O2+ 1 122.0362 -0.91
123.0678 C7H9NO+ 1 123.0679 -0.86
124.0393 C6H6NO2+ 1 124.0393 0.2
127.1229 C7H15N2+ 1 127.123 -0.9
128.107 C7H14NO+ 1 128.107 -0.16
132.0078 C7H2NO2+ 1 132.008 -1.7
135.0314 C7H5NO2+ 1 135.0315 -0.52
138.0008 C6H4NOS+ 1 138.0008 -0.3
138.0186 C6H4NO3+ 1 138.0186 -0.07
140.0164 C6H6NOS+ 1 140.0165 -0.15
147.0315 C8H5NO2+ 3 147.0315 -0.2
149.0471 H11N3O4S+ 2 149.0465 4.1
150.055 C8H8NO2+ 2 150.055 0.03
152.034 C7H6NO3+ 1 152.0342 -1.38
163.0264 C8H5NO3+ 2 163.0264 0.22
164.0341 C8H6NO3+ 2 164.0342 -0.48
165.0421 C8H7NO3+ 2 165.042 0.28
168.0113 C7H6NO2S+ 1 168.0114 -0.15
177.9958 C8H4NO2S+ 1 177.9957 0.3
180.0114 C8H6NO2S+ 1 180.0114 0.36
196.0063 C14N2+ 2 196.0056 3.42
197.0139 C8H7NO3S+ 2 197.0141 -1.14
199.0296 C8H9NO3S+ 2 199.0298 -0.88
214.0169 C8H8NO4S+ 2 214.0169 0.02
242.0481 C10H12NO4S+ 2 242.0482 -0.35
259.0756 C10H15N2O4S+ 1 259.0747 3.57
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
54.0338 365954.2 1
56.0494 1195612.4 3
58.0651 1580008.5 4
65.0386 457314.7 1
66.0464 473175.8 1
67.0542 2470606.5 6
68.0494 570244.8 1
69.0573 657803 1
70.0651 1472970.8 4
71.0491 440956.6 1
72.0807 511347.8 1
74.06 14680577 41
80.0494 477879.3 1
82.0651 1665701.6 4
84.0807 3985488 11
85.0648 697779.8 1
93.0573 472708.4 1
95.0365 1185245.8 3
96.0444 1553384.6 4
96.0807 949014.2 2
97.0522 568594.6 1
98.0964 27840062 77
107.0365 574396.2 1
107.99 666358.8 1
108.0444 1752441.1 4
110.0058 803240.3 2
110.0964 4102771 11
111.1041 511860.2 1
112.0215 392307.6 1
114.0914 746127.8 2
120.0445 390168.3 1
121.0523 1971034.8 5
122.0361 1360068.8 3
123.0678 396528 1
124.0393 1679128.1 4
127.1229 621509.5 1
128.107 1091722.4 3
132.0078 373931.8 1
135.0314 436022.8 1
138.0008 1057642.5 2
138.0186 2126404 5
140.0164 3540451 9
147.0315 6749981 18
149.0471 27104554 75
150.055 3306109 9
152.034 807107.4 2
163.0264 392791.5 1
164.0341 513964.1 1
165.0421 446249.3 1
168.0113 20213540 56
177.9958 5851442.5 16
180.0114 542891.4 1
196.0063 312425184 874
197.0139 567970.2 1
199.0296 498831.3 1
214.0169 79591624 222
242.0481 356861856 999
259.0756 373420.8 1
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