ACCESSION: MSBNK-Eawag-EA285206
RECORD_TITLE: Amisulpride; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2852
CH$NAME: Amisulpride
CH$NAME: 4-amino-5-esyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H27N3O4S
CH$EXACT_MASS: 369.1722
CH$SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
CH$LINK: CAS
71675-85-9
CH$LINK: KEGG
D07310
CH$LINK: PUBCHEM
CID:2159
CH$LINK: INCHIKEY
NTJOBXMMWNYJFB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2074
CH$LINK: COMPTOX
DTXSID5042613
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 370.1806
MS$FOCUSED_ION: PRECURSOR_M/Z 370.1795
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0002-0920000000-b89e4616edb7a54d2976
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.1
66.0465 C5H6+ 1 66.0464 1.49
84.0807 C5H10N+ 1 84.0808 -0.78
85.0107 C4H5S+ 1 85.0106 0.15
93.0572 C6H7N+ 1 93.0573 -0.54
95.0366 C5H5NO+ 1 95.0366 0.37
96.0445 C5H6NO+ 1 96.0444 0.73
97.0519 C5H7NO+ 1 97.0522 -2.94
98.0965 C6H12N+ 1 98.0964 1.16
107.9898 C5H2NS+ 1 107.9902 -4.41
108.0442 C6H6NO+ 1 108.0444 -2.04
110.0062 C5H4NS+ 1 110.0059 2.3
110.0969 C7H12N+ 1 110.0964 4.22
112.1121 C7H14N+ 1 112.1121 -0.14
120.044 C7H6NO+ 1 120.0444 -3.5
121.052 C7H7NO+ 1 121.0522 -2.03
122.0361 C7H6O2+ 1 122.0362 -1.15
124.0393 C6H6NO2+ 1 124.0393 -0.36
132.0075 C7H2NO2+ 1 132.008 -3.67
136.0394 C7H6NO2+ 1 136.0393 0.33
138.0007 C6H4NOS+ 1 138.0008 -0.88
138.0185 C6H4NO3+ 1 138.0186 -0.43
140.0163 C6H6NOS+ 1 140.0165 -0.87
147.0315 C8H5NO2+ 2 147.0315 -0.2
149.0471 H11N3O4S+ 2 149.0465 3.9
150.0546 C8H8NO2+ 2 150.055 -2.43
152.034 C7H6NO3+ 1 152.0342 -1.44
168.0114 C7H6NO2S+ 1 168.0114 -0.03
177.9957 C8H4NO2S+ 1 177.9957 -0.43
196.0063 C8H6NO3S+ 2 196.0063 -0.05
197.0147 C8H7NO3S+ 1 197.0141 3.02
214.0167 C8H8NO4S+ 2 214.0169 -0.87
242.0479 C10H12NO4S+ 2 242.0482 -0.97
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
58.0651 21580.8 7
66.0465 32543.2 11
84.0807 153712.2 54
85.0107 9561.8 3
93.0572 9898.1 3
95.0366 17079.4 6
96.0445 31502.4 11
97.0519 13748.5 4
98.0965 43759.8 15
107.9898 18132.9 6
108.0442 37684.6 13
110.0062 37880.9 13
110.0969 11964.1 4
112.1121 617516.7 220
120.044 15789.7 5
121.052 31846.7 11
122.0361 35114.9 12
124.0393 41456.9 14
132.0075 37891.4 13
136.0394 23817.4 8
138.0007 22778.3 8
138.0185 58345.9 20
140.0163 85850.8 30
147.0315 198306.4 70
149.0471 562417 200
150.0546 53041.4 18
152.034 26294.4 9
168.0114 428065.4 152
177.9957 149867.4 53
196.0063 2798604.7 999
197.0147 14149.3 5
214.0167 373351.5 133
242.0479 1056516.5 377
//
