MassBank Record: MSBNK-BAFG-CSL2311094370
ACCESSION: MSBNK-BAFG-CSL2311094370
RECORD_TITLE: Sertraline; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.09
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$NAME: Sertraline
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C17H17Cl2N
CH$EXACT_MASS: 305.0738
CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl
CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
CH$LINK: CAS
79617-96-2
CH$LINK: INCHIKEY
VGKDLMBJGBXTGI-SJCJKPOMSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 8.925 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 306.0811
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: splash10-009i-9400000000-ff615433ad2f40585ac3
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
60.0035 1.6 44
60.0149 0.4 11
65.0431 1.9 53
71.98 1.5 42
72.9878 33.4 937
74.0193 5.8 162
75.026 4.5 126
76.0343 3.3 92
77.0419 11.5 322
78.0494 3.9 109
82.9472 4.8 134
85.0101 1.2 33
86.0172 3.4 95
87.0254 3.7 103
88.0329 4.6 129
89.0414 35.6 999
91.056 1.1 30
95.9765 0.7 19
96.9852 7.3 204
98.0158 1.3 36
99.0007 2.2 61
99.0256 0.7 19
101.0397 1.5 42
102.0477 8.8 246
106.9447 1.4 39
111.025 0.5 14
113.0385 0.6 16
115.0549 3.7 103
122.0156 0.6 16
123.0003 2.7 75
124.0095 0.6 16
125.0417 0.6 16
126.0464 4.9 137
127.0554 5.2 145
128.0623 11.5 322
132.9616 1 28
137.0368 0.8 22
139.0559 0.9 25
149.0391 0.8 22
150.0475 2.7 75
151.0542 1.8 50
152.0632 0.5 14
161.0414 1.3 36
162.0455 1.3 36
163.0549 4 112
164.0615 0.6 16
174.0477 1.6 44
175.0545 0.7 19
176.0631 1.8 50
186.0469 0.9 25
187.055 6 168
188.0621 1.2 33
189.071 0.7 19
199.0573 0.9 25
200.0625 5.4 151
201.0688 1.6 44
202.0781 1.5 42
//
system version 2.2.8-SNAPSHOT