ACCESSION: MSBNK-BAFG-CSL23111012572
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-053r-9600000000-3cf9089731759441e3e1
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  35.9993 0.7 29
  37.0074 1.7 71
  38.0152 1.7 71
  39.0231 11.9 501
  41.0389 8 337
  42.034 2.3 96
  43.0544 0.5 21
  44.0496 7.1 299
  51.023 2.1 88
  53.0018 0.5 21
  56.0499 1.3 54
  57.014 4.4 185
  59.0301 1.2 50
  61.0074 0.6 25
  62.0155 0.9 37
  63.0233 3.6 151
  65.0384 2.1 88
  67.0477 0.4 16
  68.0497 1.5 63
  70.0229 0.5 21
  70.0653 7.4 311
  73.0067 0.4 16
  74.0146 2.6 109
  75.0227 5.9 248
  77.0381 5 210
  81.0134 1 42
  81.0342 0.7 29
  82.0637 0.6 25
  83.0291 23.7 999
  87.0237 0.6 25
  89.0386 6 252
  91.0557 0.5 21
  95.0283 1.5 63
  96.0361 1.3 54
  99.0233 0.8 33
  101.0383 1.7 71
  102.0454 1 42
  103.0543 1.1 46
  107.0295 4.9 206
  109.0446 21.6 910
  113.0391 0.5 21
  115.0542 14.1 594
  120.0362 1.7 71
  125.0385 1.5 63
  126.0468 1.5 63
  127.0548 1.4 59
  128.0631 0.6 25
  132.0363 0.4 16
  133.0449 15.4 649
  135.0626 0.7 29
  145.048 1.3 54
  146.0534 5.3 223
//