ACCESSION: MSBNK-Eawag-EQ339903
RECORD_TITLE: Amisulpride N-Oxide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0006-0090000000-a4f1bdca23cbbb996664
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.1
67.0542 C5H7+ 1 67.0542 -0.7
74.06 C3H8NO+ 1 74.06 -0.54
82.065 C5H8N+ 1 82.0651 -1.29
84.0808 C5H10N+ 1 84.0808 0.05
85.0648 C5H9O+ 1 85.0648 0.22
98.0964 C6H12N+ 1 98.0964 0.14
110.0964 C7H12N+ 1 110.0964 0.13
111.1043 C7H13N+ 1 111.1043 0.71
127.123 C7H15N2+ 1 127.123 -0.12
128.107 C7H14NO+ 1 128.107 -0.08
149.0466 H11N3O4S+ 2 149.0465 0.82
168.0114 C7H6NO2S+ 1 168.0114 0.02
196.0064 C14N2+ 2 196.0056 3.98
214.0169 C8H8NO4S+ 2 214.0169 0.4
242.0481 C10H12NO4S+ 2 242.0482 -0.39
259.075 C10H15N2O4S+ 2 259.0747 0.99
325.1222 C15H21N2O4S+ 1 325.1217 1.68
368.1648 C17H26N3O4S+ 1 368.1639 2.57
386.1742 C17H28N3O5S+ 1 386.1744 -0.62
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
58.0651 1863620.2 2
67.0542 1774292.1 2
74.06 8689787 10
82.065 1152464.1 1
84.0808 8963513 11
85.0648 1534050.8 1
98.0964 27617364 34
110.0964 7858617 9
111.1043 886289.6 1
127.123 3965252.8 4
128.107 5954195 7
149.0466 6123354.5 7
168.0114 891068.1 1
196.0064 47100212 58
214.0169 31283616 38
242.0481 810558528 999
259.075 2051853.1 2
325.1222 2069948.9 2
368.1648 1084503.9 1
386.1742 943563.6 1
//
