ACCESSION: MSBNK-BAFG-CSL23111012574
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-053r-9300000000-c0c1d371b5c65894543a
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  36.0006 0.5 33
  37.0072 1.9 126
  38.0152 1.2 79
  39.0233 8.7 579
  41.0387 4.9 326
  42.0338 1.5 99
  44.0496 4.4 293
  50.0154 0.9 59
  51.0229 1.8 119
  53.0023 0.4 26
  56.05 0.8 53
  57.0137 4.8 319
  59.0302 0.8 53
  61.0074 0.7 46
  62.0157 1.5 99
  63.0233 3.8 253
  65.0387 1.7 113
  68.0492 0.7 46
  70.0203 0.5 33
  70.0651 3 199
  73.007 0.4 26
  74.0147 3 199
  75.023 5.6 372
  77.0382 3 199
  81.0139 0.9 59
  82.0661 0.6 39
  83.0294 15 999
  87.0247 1.1 73
  89.0383 3.7 246
  95.0302 0.6 39
  96.037 1.2 79
  98.0152 0.8 53
  99.0232 0.8 53
  102.0464 0.8 53
  107.0301 3.2 213
  109.0448 7.5 499
  115.0549 4.7 313
  120.0376 1 66
  125.039 0.8 53
  126.0462 0.5 33
  127.0556 0.7 46
  133.0446 6.5 432
  145.0409 0.6 39
  146.053 1.8 119
//