ACCESSION: MSBNK-BAFG-CSL23111012570
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-05o0-7900000000-7bc57bf847fcdbf7b4dd
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  37.0072 1.1 36
  38.0153 1.1 36
  39.0231 7.1 232
  41.0385 6.1 199
  42.0333 1.7 55
  43.0541 0.6 19
  44.0495 7.3 239
  51.0225 0.9 29
  53.003 0.6 19
  56.0491 1.4 45
  57.0138 1.5 49
  59.0303 0.7 22
  62.0144 0.5 16
  63.0235 1.3 42
  65.0388 2.1 68
  67.0425 0.4 13
  68.0502 1.5 49
  70.0652 7.5 245
  74.0157 1.5 49
  75.0226 3.5 114
  77.0384 6.8 222
  81.0136 0.5 16
  81.0334 1 32
  82.0663 1.4 45
  83.029 20 655
  89.0385 4.7 153
  91.0539 0.6 19
  95.0291 1.3 42
  96.0373 1.1 36
  99.0234 0.6 19
  101.0381 2.6 85
  102.0453 1 32
  103.0545 1.8 58
  107.028 2.3 75
  108.0386 0.7 22
  109.0449 30.5 999
  113.0379 0.4 13
  115.0542 20.6 674
  120.0364 1.6 52
  121.0461 0.6 19
  123.061 0.7 22
  125.0362 0.7 22
  126.0437 0.7 22
  127.054 2.3 75
  128.0617 2 65
  133.045 20 655
  134.0535 1 32
  135.045 0.5 16
  135.0605 4.3 140
  137.0232 0.4 13
  145.0467 1.3 42
  146.0531 8.6 281
  147.0587 1 32
//