MassBank Record: MSBNK-BAFG-CSL2311094365
ACCESSION: MSBNK-BAFG-CSL2311094365
RECORD_TITLE: Sertraline; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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-9810000000-89db18a8f48dc13ea61b
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
48.9898 1.2 19
65.0412 2.1 34
72.9882 21.6 352
74.0186 0.8 13
75.0266 2.1 34
76.0341 1.3 21
77.0412 6.8 110
78.0494 2.4 39
82.9477 5.2 84
85.0109 0.9 14
86.0179 2.6 42
87.0247 2.7 44
88.0329 6.6 107
89.0412 61.3 999
91.0566 2.1 34
95.9789 0.8 13
96.9853 13.4 218
98.0158 1.5 24
99.0009 6.6 107
101.039 2.9 47
102.0471 11.8 192
106.9463 2.2 35
113.039 0.7 11
115.055 4 65
122.9999 13.9 226
124.0074 2.4 39
126.0466 4.4 71
127.055 13.3 216
128.0627 30.2 492
129.0727 0.6 9
132.9613 5 81
137.0388 0.7 11
139.0545 0.9 14
150.0475 2.9 47
151.0539 1.9 30
152.0624 1.2 19
158.9782 1.3 21
162.0468 1.4 22
163.0545 5.6 91
174.0453 1 16
175.056 0.9 14
176.0621 2.5 40
187.0546 6.4 104
188.0633 3.1 50
189.0697 5.9 96
200.0627 6.2 101
201.0692 4.3 70
202.0772 6.4 104
//
system version 2.2.8-SNAPSHOT