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
//