ACCESSION: MSBNK-BAFG-CSL23111012575
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0540-9400000000-ae9624f920c4ec01031b
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  37.0076 1.8 110
  38.015 1 61
  39.0233 9.1 557
  41.039 5.6 343
  42.034 1.5 91
  44.0498 4 245
  50.0153 0.5 30
  51.0229 1.9 116
  53.0025 0.6 36
  56.0496 0.6 36
  57.0139 4.1 251
  59.0297 0.8 49
  61.0066 0.8 49
  62.0154 0.9 55
  63.0232 3.2 196
  65.0382 1.6 98
  68.0495 1 61
  70.0226 0.7 42
  70.0657 3.8 232
  73.0079 0.8 49
  74.0155 3.2 196
  75.0233 4.4 269
  77.0385 3 183
  81.0133 1.2 73
  82.0646 0.4 24
  83.0293 16.3 999
  87.0248 0.6 36
  89.0382 4.4 269
  95.0284 1 61
  96.0368 1.2 73
  98.0154 0.5 30
  99.0232 0.8 49
  100.0311 0.5 30
  101.0391 1 61
  102.0449 0.8 49
  107.0289 3.2 196
  109.0444 11.4 698
  115.0537 7.2 441
  120.0362 1.4 85
  125.0383 1.1 67
  126.0447 0.7 42
  127.0545 0.7 42
  128.0622 0.4 24
  133.0451 8.2 502
  145.0419 0.8 49
  146.0522 2.9 177
//