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
//