ACCESSION: MSBNK-Eawag-EQ339902
RECORD_TITLE: Amisulpride N-Oxide; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0006-0192000000-a88760559b15a9f4b270
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.1
67.0542 C5H7+ 1 67.0542 -0.55
72.0807 C4H10N+ 1 72.0808 -0.36
74.06 C3H8NO+ 1 74.06 -0.81
82.0651 C5H8N+ 1 82.0651 -0.56
84.0808 C5H10N+ 1 84.0808 -0.07
85.0648 C5H9O+ 1 85.0648 -0.37
98.0964 C6H12N+ 1 98.0964 -0.06
110.0964 C7H12N+ 1 110.0964 0.04
116.1069 C6H14NO+ 1 116.107 -0.95
127.123 C7H15N2+ 1 127.123 0.04
128.107 C7H14NO+ 1 128.107 -0.16
149.0463 H11N3O4S+ 1 149.0465 -0.99
171.1128 C8H15N2O2+ 1 171.1128 -0.2
242.0481 C10H12NO4S+ 2 242.0482 -0.39
259.0747 C10H15N2O4S+ 2 259.0747 0.06
313.1216 C14H21N2O4S+ 1 313.1217 -0.27
325.122 C15H21N2O4S+ 1 325.1217 1.12
368.1641 C17H26N3O4S+ 1 368.1639 0.59
386.1746 C17H28N3O5S+ 1 386.1744 0.39
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
58.0651 1991439.6 3
67.0542 725264.2 1
72.0807 916236.2 1
74.06 1196514.8 2
82.0651 727330.5 1
84.0808 16210521 29
85.0648 2953792 5
98.0964 21406746 39
110.0964 9923995 18
116.1069 908591 1
127.123 15676528 28
128.107 43324480 79
149.0463 3041578.8 5
171.1128 2133267.8 3
242.0481 544028800 999
259.0747 9550456 17
313.1216 583093.8 1
325.122 2049064.8 3
368.1641 12537553 23
386.1746 156845632 288
//
