MassBank Record: MSBNK-BAFG-CSL2311094361
ACCESSION: MSBNK-BAFG-CSL2311094361
RECORD_TITLE: Sertraline; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-05i0-3900000000-3d871014d75f14b10129
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0416 3.8 26
72.9874 26.2 180
77.0411 4.8 33
82.9466 2.8 19
88.0323 6.6 45
89.041 99.8 688
91.0561 7.7 53
96.9849 13.1 90
99.0006 36 248
102.0473 2.8 19
115.054 5.1 35
123.0006 144.9 999
124.0076 43.1 297
125.0149 2.1 14
126.0464 5.2 35
127.0543 30.6 210
128.0624 79.8 550
129.0696 14.7 101
132.9612 31.9 219
158.9768 109.4 754
162.0231 5 34
176.062 3.6 24
178.0765 1.9 13
189.0696 12.4 85
190.0782 2 13
199.0295 1.8 12
202.0783 9 62
203.085 6.5 44
204.0933 2.4 16
//
system version 2.2.8-SNAPSHOT