ACCESSION: MSBNK-BAFG-CSL2311094364
RECORD_TITLE: Sertraline; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00g0-5900000000-5f11d191956f7d50c691
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.0434 3.8 33
  72.988 36.6 322
  77.0416 8.6 75
  78.0483 1.7 14
  82.9475 3.9 34
  87.0258 2.2 19
  88.0328 9.5 83
  89.0418 113.5 999
  91.0568 5.9 51
  96.9858 15.9 139
  99.0013 30.5 268
  101.041 1.9 16
  102.0476 5.2 45
  106.9448 1.4 12
  115.055 6.5 57
  123.0008 95.3 838
  124.0082 48.5 426
  125.0159 1.4 12
  126.0463 5.4 47
  127.055 29.8 262
  128.0631 68.2 600
  129.0704 7 61
  132.9611 23.1 203
  151.0549 1.2 10
  158.9775 40 352
  162.0236 1.9 16
  163.056 1.3 11
  165.0684 1.3 11
  176.0643 4.4 38
  178.0783 1.7 14
  188.0627 1.3 11
  189.0707 12.7 111
  199.0315 1.8 15
  201.0698 1.8 15
  202.0783 10.1 88
  203.0858 5.5 48
//