ACCESSION: MSBNK-Eawag-EA285212
RECORD_TITLE: Amisulpride; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0002-0920000000-cbc60b473b3fb0de43ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.1
66.0464 C5H6+ 1 66.0464 -0.02
69.0571 C4H7N+ 1 69.0573 -2.33
78.0337 C5H4N+ 1 78.0338 -2.12
84.0808 C5H10N+ 1 84.0808 0.41
85.0104 C4H5S+ 1 85.0106 -2.91
92.0496 C6H6N+ 1 92.0495 1.13
93.0573 C6H7N+ 1 93.0573 -0.01
95.0366 C5H5NO+ 1 95.0366 0.47
96.0444 C5H6NO+ 1 96.0444 0.21
97.0524 C5H7NO+ 1 97.0522 2.11
98.0965 C6H12N+ 1 98.0964 0.96
107.0367 C6H5NO+ 1 107.0366 0.89
107.9903 C5H2NS+ 1 107.9902 0.4
108.0444 C6H6NO+ 1 108.0444 -0.09
110.0059 C5H4NS+ 1 110.0059 -0.24
112.1121 C7H14N+ 1 112.1121 0.13
121.0521 C7H7NO+ 1 121.0522 -0.95
122.0362 C7H6O2+ 1 122.0362 -0.58
124.0394 C6H6NO2+ 1 124.0393 0.93
132.0079 C7H2NO2+ 1 132.008 -1.1
135.0315 C7H5NO2+ 1 135.0315 -0.22
136.0394 C7H6NO2+ 1 136.0393 0.77
138.0013 C6H4NOS+ 1 138.0008 3.4
138.0186 C6H4NO3+ 1 138.0186 0.08
140.0165 C6H6NOS+ 1 140.0165 0.42
147.0315 C8H5NO2+ 2 147.0315 0.21
149.0471 H11N3O4S+ 2 149.0465 4.31
150.0005 C7H4NOS+ 1 150.0008 -2.07
150.055 C8H8NO2+ 2 150.055 0.17
152.0342 C7H6NO3+ 1 152.0342 -0.06
158.0268 C6H8NO2S+ 1 158.027 -1.62
168.0114 C7H6NO2S+ 1 168.0114 -0.09
177.9957 C8H4NO2S+ 1 177.9957 -0.43
196.0064 C8H6NO3S+ 2 196.0063 0.41
197.014 C8H7NO3S+ 2 197.0141 -0.43
199.0298 C8H9NO3S+ 2 199.0298 0.02
214.0167 C8H8NO4S+ 2 214.0169 -0.72
242.048 C10H12NO4S+ 2 242.0482 -0.52
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
58.0651 14727.9 8
66.0464 28089.9 15
69.0571 4863 2
78.0337 5450 3
84.0808 95002.1 53
85.0104 9264.1 5
92.0496 7262.7 4
93.0573 8617.1 4
95.0366 15044.2 8
96.0444 26500.8 14
97.0524 5643.2 3
98.0965 33650.1 18
107.0367 6322.9 3
107.9903 15055.7 8
108.0444 27512.9 15
110.0059 26698 15
112.1121 377583.3 213
121.0521 20095.4 11
122.0362 29104.7 16
124.0394 26494.5 14
132.0079 18248.3 10
135.0315 8585 4
136.0394 10931.5 6
138.0013 9790.8 5
138.0186 45506.5 25
140.0165 45147.4 25
147.0315 105178.8 59
149.0471 319483.5 180
150.0005 6136.5 3
150.055 42658.2 24
152.0342 14412 8
158.0268 5862.4 3
168.0114 262623.3 148
177.9957 78439.7 44
196.0064 1770068.6 999
197.014 6983.4 3
199.0298 8405.2 4
214.0167 206679 116
242.048 644117.5 363
//
