ACCESSION: MSBNK-BAFG-CSL23111012576
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-053r-9700000000-778e76c45ac21a43f1f2
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  37.0074 1.9 73
  38.0149 1.4 54
  39.0231 11.9 459
  41.0387 9.6 370
  42.0338 2.7 104
  43.0545 0.7 27
  44.0496 8.8 339
  51.0226 2.2 84
  53.0021 1 38
  53.0383 0.5 19
  56.0495 1.9 73
  57.0131 2.9 111
  59.0283 1.2 46
  62.0151 0.6 23
  63.0234 2.6 100
  65.0384 2.9 111
  67.0427 0.5 19
  68.0491 1.7 65
  70.0649 8.9 343
  74.0146 2 77
  75.0223 3.8 146
  77.0389 6.4 246
  81.0118 0.5 19
  81.0329 1.4 54
  82.0662 0.9 34
  83.0291 21.7 837
  89.0385 5 192
  95.0293 1.4 54
  96.0375 1 38
  99.0221 0.5 19
  100.0295 0.5 19
  101.04 2.2 84
  102.0466 1.1 42
  103.053 0.8 30
  107.0295 3 115
  108.0393 0.5 19
  109.0447 25.9 999
  113.0385 0.5 19
  115.0538 15.9 613
  120.0372 1.5 57
  121.0428 0.7 27
  123.058 0.4 15
  125.0375 0.9 34
  126.0465 1 38
  127.0541 2.2 84
  128.0605 1.2 46
  129.0409 0.5 19
  132.0339 0.4 15
  133.045 18.9 729
  134.0515 0.6 23
  135.0589 2.7 104
  145.0459 1.2 46
  146.0523 7.3 281
//