ACCESSION: MSBNK-BAFG-CSL23111012571
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0api-5900000000-b68fcbc5d4a29a0f2d84
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  37.0073 1.5 33
  38.0151 1.2 27
  39.023 6.6 148
  41.0388 10.6 238
  42.0343 2.7 60
  43.055 1.3 29
  44.0499 10.4 234
  51.0225 0.7 15
  53.0018 0.6 13
  53.0389 0.5 11
  56.0493 2 45
  57.0145 0.5 11
  59.0275 0.5 11
  63.0235 0.5 11
  65.0389 3.2 72
  67.0419 0.5 11
  67.0545 0.5 11
  68.0496 2.1 47
  70.0652 15.3 344
  74.0146 0.6 13
  75.0231 1.9 42
  77.0385 8.1 182
  80.0492 0.6 13
  81.0334 2 45
  82.0653 2.1 47
  83.0293 12.1 272
  89.0384 2.3 51
  91.0537 0.6 13
  93.0343 0.7 15
  95.0281 1.2 27
  96.0377 0.7 15
  97.0455 0.7 15
  101.0385 3.3 74
  102.0469 0.8 18
  103.0543 4.9 110
  107.0282 0.7 15
  108.0366 0.8 18
  109.0279 0.6 13
  109.0448 44.4 999
  115.0542 26.8 603
  116.0625 0.5 11
  121.0275 0.5 11
  121.0425 1.9 42
  123.0604 2.3 51
  125.0396 0.6 13
  126.0493 0.5 11
  127.0544 3.8 85
  128.0623 2.7 60
  129.0457 0.8 18
  130.0649 0.5 11
  133.0447 23.8 535
  134.0535 1.6 36
  135.0599 14.9 335
  137.0209 0.7 15
  145.0458 0.7 15
  146.0523 10.7 240
  147.0597 4.3 96
  148.0601 1.3 29
  159.0621 0.9 20
//