ACCESSION: MSBNK-BAFG-CSL23111012565
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0api-6900000000-1992b4da8dcc2af75874
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  37.0069 1.4 30
  38.0151 1 22
  39.023 8.2 181
  41.0387 10.1 223
  42.0341 2.8 61
  43.0544 0.7 15
  44.0497 8.9 196
  51.0225 0.9 19
  53.0021 0.7 15
  56.0493 1.8 39
  57.0139 1 22
  59.0291 0.5 11
  63.0227 1.3 28
  65.0388 2.9 64
  67.0534 0.6 13
  68.0492 2 44
  70.065 11.9 263
  74.0151 1.3 28
  75.0231 3.2 70
  77.0386 8.9 196
  80.0493 0.5 11
  81.0333 1.6 35
  82.0651 1.7 37
  83.0291 16.8 371
  87.0223 0.5 11
  89.0385 4.3 95
  91.0545 0.6 13
  95.0297 1.5 33
  96.0372 0.8 17
  97.0461 0.5 11
  101.038 3.6 79
  102.0462 1.1 24
  103.0535 4 88
  107.0272 1.6 35
  108.0372 1 22
  109.0252 0.5 11
  109.0449 45.2 999
  115.0542 27.2 601
  120.0357 1.2 26
  121.0455 1.1 24
  123.0608 1.8 39
  125.0387 0.6 13
  126.0469 1.3 28
  127.0539 3.2 70
  128.0616 1.9 41
  129.0419 0.6 13
  133.0453 23.2 512
  134.054 1.2 26
  135.0601 7.6 167
  137.0256 0.9 19
  145.047 1.1 24
  146.0523 10.7 236
  147.0627 2.4 53
  148.0616 0.7 15
  159.0575 0.7 15
//