MassBank Record: MSBNK-BAFG-CSL2311094372
ACCESSION: MSBNK-BAFG-CSL2311094372
RECORD_TITLE: Sertraline; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-00g0-9400000000-01817692d4d64961f9f3
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
51.029 5.6 211
60.0035 1.4 52
60.0133 0.9 33
63.056 0.4 15
65.0425 1.9 71
71.9792 1.9 71
72.9875 26.5 999
74.0186 7.6 286
75.0054 0.7 26
75.026 4.6 173
76.0333 4.2 158
77.0412 9.9 373
78.049 3.7 139
82.9472 4.6 173
85.0086 1.7 64
86.0165 4.7 177
87.0247 4 150
88.0319 3.2 120
89.0404 25.2 949
91.055 0.5 18
95.9751 0.5 18
96.9845 4.7 177
98.0164 2.5 94
98.9988 1.1 41
99.0213 0.7 26
101.039 1.1 41
102.0461 6.4 241
106.9453 1.8 67
111.023 0.7 26
113.0383 0.8 30
115.054 2.1 79
122.0145 1.1 41
122.9993 1.3 49
126.046 3 113
127.0532 4.9 184
128.0618 6.2 233
132.9593 0.5 18
137.038 0.7 26
139.0535 0.7 26
149.0406 1.1 41
150.047 3.5 131
151.054 1.3 49
152.0619 0.8 30
161.0385 1.5 56
162.0461 1.1 41
163.0544 2.3 86
174.046 1.7 64
175.0537 0.5 18
176.062 1.2 45
186.0468 1.9 71
187.0547 5.2 196
188.0637 0.8 30
189.0698 0.4 15
199.0548 1.3 49
200.0607 5 188
201.0697 1.2 45
202.0775 0.9 33
//