ACCESSION: MSBNK-BAFG-CSL23111012567
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
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$NAME: Paroxetine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₉H₂₀FNO₃
CH$EXACT_MASS: 329.1427
CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2
CH$LINK: CAS 61869-08-7
CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 7.812 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 330.15
MS$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$SPLASH: splash10-00di-5900000000-3e1a07d3b89b3908ea4f
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  39.0227 3.1 34
  41.0385 6.7 74
  42.0339 2.9 32
  43.0542 1.7 18
  44.0492 18.8 209
  56.0495 4.6 51
  65.0378 1.4 15
  67.0541 1.3 14
  68.0498 5.4 60
  70.0652 89.7 999
  71.0728 1 11
  77.0389 1.2 13
  81.032 0.9 10
  82.0652 6.4 71
  83.0297 1.2 13
  83.0718 1.1 12
  84.0805 1.9 21
  93.0335 5.6 62
  96.0796 1.7 18
  97.0888 1.4 15
  103.0543 8.7 96
  109.0447 37.4 416
  115.054 6.8 75
  121.0289 1.7 18
  121.0452 2.3 25
  123.0601 27.2 302
  127.0536 1.6 17
  128.0606 2.1 23
  133.0445 6.6 73
  134.0533 1.6 17
  135.0607 48.5 540
  136.0679 9.6 106
  138.0728 1.1 12
  139.04 0.9 10
  143.0857 1.4 15
  146.0521 4.4 49
  147.0601 10.8 120
  148.0677 10.1 112
  149.075 3.7 41
  150.07 4.3 47
  151.0388 16.5 183
  161.0763 13.3 148
  162.0727 1 11
  163.0917 15.4 171
  164.0866 4.2 46
  178.1011 6.8 75
  192.1188 20.1 223
//