ACCESSION: MSBNK-BAFG-CSL23111012569
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00dl-4900000000-803ee8021e9cc2375811
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  39.0226 1.8 15
  41.0385 3.2 27
  42.0338 1.9 16
  43.0541 1.3 11
  44.0498 24.5 210
  56.0498 5.3 45
  68.0493 5.8 49
  70.0653 116.1 999
  71.072 1.3 11
  82.065 5.5 47
  83.0728 1.3 11
  84.0803 3 25
  86.0607 1.3 11
  93.0335 5.1 43
  96.0815 2 17
  97.0881 4.3 37
  103.0541 4.2 36
  109.0447 30.1 259
  115.0549 1.9 16
  123.0601 38.4 330
  133.045 2.8 24
  135.0604 34.9 300
  136.0674 9.7 83
  137.0768 1.7 14
  138.0713 3.4 29
  139.038 2.4 20
  143.0845 1.2 10
  146.0528 2.3 19
  147.0598 10.5 90
  148.068 6.9 59
  149.0763 5.4 46
  150.0703 9.9 85
  151.0387 35 301
  161.0761 21 180
  163.0921 33.9 291
  164.0871 9.1 78
  175.0915 2.4 20
  176.0987 4.5 38
  178.1031 21.1 181
  190.1007 2.1 18
  192.1184 100.1 861
  193.1251 2.5 21
  330.1495 24.2 208
//