ACCESSION: MSBNK-BAFG-CSL23111012568
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00ec-3902000000-0bb60b29e3d4ac52bbe4
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  39.0227 1.1 13
  41.0384 2.7 32
  42.0336 1.3 15
  43.054 1 11
  44.0491 12.7 152
  56.049 2.7 32
  68.049 3.5 41
  70.0649 65.5 784
  71.0712 0.9 10
  77.0402 1 11
  82.0656 3.5 41
  83.0724 0.8 9
  84.0805 1.7 20
  86.059 1.2 14
  93.0323 3.6 43
  96.0808 1.3 15
  97.0876 2.9 34
  103.0534 3.8 45
  109.0446 21.6 258
  115.0532 3.4 40
  121.0286 1 11
  121.0426 0.9 10
  123.06 23.8 285
  127.0522 1 11
  133.0445 3 35
  135.0599 25.8 309
  136.068 5.2 62
  137.0751 2.2 26
  138.0696 1.9 22
  139.0369 1.8 21
  146.0521 2.4 28
  147.0594 6.5 77
  148.0661 5.3 63
  149.0768 2.7 32
  150.0718 6 71
  151.0384 24.1 288
  161.075 11.1 132
  163.0915 18.5 221
  164.0872 4.3 51
  175.0394 1.1 13
  175.091 1.8 21
  176.0997 3.5 41
  178.102 13.4 160
  190.104 0.9 10
  192.118 72.5 868
  193.1254 4.1 49
  313.1196 1.9 22
  330.1491 83.4 999
//