MassBank Record: MSBNK-BAFG-CSL2311107818
ACCESSION: MSBNK-BAFG-CSL2311107818
RECORD_TITLE: Amisulpride; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Amisulpride
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C17H27N3O4S
CH$EXACT_MASS: 369.1722
CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC
CH$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: INCHIKEY
NTJOBXMMWNYJFB-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.568 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 370.1795
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-067i-9700000000-dc8ba1c941c2cb8ae184
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
41.0346 1.3 12
42.0419 2 19
51.0293 7.9 75
52.0257 11.7 112
53.0087 6.6 63
53.0442 7.3 69
54.0394 6.2 59
55.0242 1.7 16
56.0552 7.9 75
57.9919 1.3 12
58.0701 3.7 35
59.0001 2 19
64.0345 16.1 154
65.0433 39.4 377
66.0513 80.4 770
67.0458 7.6 72
67.0577 1.8 17
68.0168 10.5 100
68.0529 4.1 39
68.983 13.7 131
69.9908 5.7 54
70.0678 4.3 41
70.9985 2.7 25
74.993 1.6 15
75.0243 1.7 16
76.0213 8 76
77.0287 4.6 44
77.0396 4.7 45
78.0371 25.9 248
79.0204 1.5 14
79.0437 10.5 100
80.0154 7 67
80.0511 4.2 40
80.9819 1.5 14
81.036 7.2 69
81.9887 1.7 16
82.0673 3.2 30
82.9974 9.8 93
83.9929 1.3 12
84.0053 1.5 14
84.0832 23.7 227
84.9778 2.5 23
85.0123 3.4 32
89.0283 3.5 33
90.0346 3.4 32
91.0438 31.8 304
92.0274 1.3 12
92.0512 27.8 266
92.9814 1.1 10
93.0226 1.2 11
93.034 1 9
93.0587 9.9 94
94.0306 10.7 102
94.0416 7.7 73
94.0649 1.6 15
94.9958 4.1 39
96.0452 1.8 17
96.9994 10.2 97
97.9829 5 47
98.0064 1.7 16
98.0971 7.4 70
98.9889 1.4 13
104.0139 18.9 181
104.0502 2 19
106.0078 1.1 10
106.0296 38.5 369
106.9826 2.7 25
107.0139 44.2 423
107.0349 10.9 104
107.9908 13.2 126
108.0445 3.9 37
110.0064 10.3 98
112.0235 1.2 11
112.1124 9.8 93
113.0056 1.8 17
117.0206 2.3 22
119.9899 1.7 16
120.0449 27.8 266
121.0006 1.1 10
121.0523 26.9 257
122.0057 2.6 24
122.036 15.9 152
124.9933 10.3 98
125.9771 1.2 11
132.0088 104.2 999
133.016 3.4 32
135.9851 1.6 15
138.0003 2.7 25
139.0087 1.5 14
140.0163 5.3 50
147.0311 9.7 92
148.0022 3.6 34
148.0392 3.4 32
149.0229 2.1 20
149.0478 16.7 160
150.001 6.2 59
152.9882 1.7 16
168.0121 5.7 54
177.9966 2.2 21
196.0067 2.7 25
//