ACCESSION: MSBNK-BAFG-CSL23111012566
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0apr-4900000000-c559e91822eb6909b91f
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  37.0075 0.6 14
  38.0155 0.7 16
  39.0229 5.4 129
  41.0387 9.3 223
  42.0339 2.4 57
  43.0543 1.3 31
  44.0494 10 240
  53.0022 0.5 12
  56.0491 2.3 55
  65.0384 3 72
  67.0438 0.4 9
  67.0543 0.5 12
  68.0492 2.9 69
  68.9968 0.5 12
  70.0652 17.4 417
  74.0148 0.5 12
  75.0225 1.6 38
  77.0385 6.4 153
  80.0493 0.4 9
  81.0343 2.3 55
  82.0649 1.9 45
  83.0293 7.3 175
  89.0397 1.4 33
  91.054 0.7 16
  93.0335 1.7 40
  95.0278 0.5 12
  96.0368 0.6 14
  96.0822 0.4 9
  101.0383 3.2 76
  103.0544 7 168
  107.0309 0.5 12
  108.0371 0.5 12
  109.0449 41.6 999
  115.0545 24.9 597
  116.06 0.8 19
  121.0274 0.6 14
  121.0452 2.4 57
  123.062 3.8 91
  126.0491 0.5 12
  127.0542 3.4 81
  128.0623 2.9 69
  129.0436 1 24
  130.0643 0.5 12
  133.0451 18.4 441
  134.0522 2 48
  135.0608 22 528
  136.063 0.4 9
  137.0217 0.8 19
  141.0693 0.5 12
  145.047 1 24
  146.0522 10 240
  147.0607 5.7 136
  148.0554 0.6 14
  148.0667 1.5 36
  151.039 0.8 19
  159.0591 0.8 19
  160.0678 0.8 19
  161.0735 0.8 19
  162.0711 0.5 12
  175.0378 0.5 12
//