ACCESSION: MSBNK-Eawag-EQ339951
RECORD_TITLE: Amisulpride N-Oxide; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-001i-0009000000-d4172da432eef07ad4f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0013 C2H5O2S- 1 93.0016 -2.84
156.0124 C6H6NO2S- 1 156.0125 -0.28
184.0434 C8H10NO2S- 1 184.0438 -1.81
186.0229 C7H8NO3S- 2 186.023 -0.58
214.0544 C9H12NO3S- 2 214.0543 0.24
243.0446 C9H11N2O4S- 3 243.0445 0.45
255.0447 C10H11N2O4S- 2 255.0445 0.7
257.0601 C10H13N2O4S- 2 257.0602 -0.24
282.0685 C12H14N2O4S- 1 282.068 1.93
295.0761 C13H15N2O4S- 1 295.0758 1.18
296.0827 C13H16N2O4S- 1 296.0836 -3.1
334.1227 C16H20N3O3S- 1 334.1231 -1.13
338.1183 C17H22O5S- 2 338.1193 -3.03
352.1337 C16H22N3O4S- 1 352.1337 0.08
355.12 C15H21N3O5S- 1 355.1207 -2.06
356.1289 C15H22N3O5S- 1 356.1286 0.83
366.1492 C17H24N3O4S- 1 366.1493 -0.3
369.1359 C16H23N3O5S- 1 369.1364 -1.22
384.1598 C17H26N3O5S- 1 384.1599 -0.27
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
93.0013 5162.5 1
156.0124 4768.5 1
184.0434 56501.7 14
186.0229 18939.9 4
214.0544 160262.1 39
243.0446 6041.8 1
255.0447 13663.9 3
257.0601 18643.6 4
282.0685 5693.3 1
295.0761 11162.8 2
296.0827 4214.7 1
334.1227 4883 1
338.1183 15511.9 3
352.1337 139161.2 34
355.12 13680.2 3
356.1289 1066517.5 265
366.1492 71770.6 17
369.1359 23412.7 5
384.1598 4015106 999
//
