ACCESSION: MSBNK-BAFG-CSL23111012562
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0abl-4900000000-c9984e46a07924c48e0e
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  37.0072 0.9 22
  38.015 0.4 10
  39.0229 5 126
  41.0387 9 228
  42.0339 2.6 65
  43.0545 1.5 38
  44.0496 11.5 291
  56.0495 2.9 73
  65.0385 2.8 70
  67.0414 0.5 12
  67.0539 0.7 17
  68.0496 2.9 73
  68.9969 0.5 12
  70.0651 27.9 707
  75.0225 0.6 15
  77.0382 4.4 111
  81.033 2.3 58
  82.065 3.6 91
  83.0292 4.5 114
  89.0388 0.8 20
  91.0534 0.7 17
  93.0332 2.3 58
  95.03 0.4 10
  96.0362 0.5 12
  96.0803 0.7 17
  101.0386 2.1 53
  103.054 10 253
  109.0448 39.4 999
  115.0539 18.2 461
  116.0619 1.1 27
  121.0276 0.7 17
  121.0439 2.1 53
  123.0436 0.5 12
  123.0607 7.8 197
  127.0535 2.7 68
  128.0613 2.7 68
  130.0649 0.5 12
  133.0447 16.2 410
  134.0523 2.7 68
  135.0603 32.4 821
  136.0683 1.5 38
  137.0204 0.8 20
  141.07 0.6 15
  145.0435 1 25
  146.0528 8 202
  147.0599 6.9 174
  148.0656 3.3 83
  149.0768 0.5 12
  150.0727 1 25
  151.0391 2.2 55
  159.0575 1.2 30
  161.0749 1.8 45
  163.0942 0.7 17
  164.0868 0.6 15
  192.1166 1 25
//