ACCESSION: MSBNK-BAFG-CSL2311094369
RECORD_TITLE: Sertraline; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-009i-9600000000-cc174fabf70993d0fd56
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  51.0282 1.8 17
  65.0425 3.5 34
  72.9883 51.2 498
  74.0183 1.5 14
  75.0264 3 29
  76.034 2.1 20
  77.0417 12.5 121
  78.0485 4.8 46
  82.9476 5.1 49
  86.0178 1.7 16
  87.0254 3.6 35
  88.0324 9.3 90
  89.0416 102.6 999
  91.0558 2.7 26
  96.9852 17 165
  99.0009 14.1 137
  101.0396 1.9 18
  102.047 10.2 99
  106.9451 2.4 23
  115.0551 5.8 56
  123 30.3 295
  124.0077 7.1 69
  126.0465 6.8 66
  127.0546 18.8 183
  128.0626 45.4 442
  129.0711 1.5 14
  132.961 10.2 99
  150.047 2.1 20
  151.054 1.5 14
  158.9765 3.3 32
  163.0547 4.4 42
  165.0694 1.1 10
  175.0555 1.1 10
  176.062 4.2 40
  187.0559 3 29
  188.0618 2.6 25
  189.0699 8.5 82
  200.0635 3.1 30
  201.0699 3 29
  202.0783 10.7 104
  203.0853 1.5 14
//