ACCESSION: MSBNK-BAFG-CSL23111012564
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-05g0-4900000000-d79a086ecba233ae590c
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  37.0075 0.9 15
  38.0154 0.6 10
  39.0231 4.8 83
  41.0387 9.8 171
  42.0339 3.1 54
  43.0546 2.5 43
  44.0497 16.8 293
  56.0495 4.1 71
  65.0384 2.7 47
  67.0538 1.2 20
  68.05 4.7 82
  70.0654 57.1 999
  77.0389 2.5 43
  81.0319 1.4 24
  82.0651 4.1 71
  83.0289 1.9 33
  84.0811 0.7 12
  91.0536 0.9 15
  93.0328 4.9 85
  96.0813 1.1 19
  101.0391 1.2 20
  103.0549 12.7 222
  109.0451 43.6 762
  115.0548 13.7 239
  116.0622 1.1 19
  121.0298 3.2 55
  121.045 2.7 47
  123.0607 16.2 283
  127.0545 2.8 48
  128.0622 3 52
  130.0653 0.8 13
  133.0451 12.4 216
  134.0532 2.5 43
  135.0609 52 909
  136.0689 3.5 61
  141.068 0.6 10
  143.0873 1 17
  145.0455 0.7 12
  146.0537 6.1 106
  147.0608 10.7 187
  148.0677 7.1 124
  149.0756 2.3 40
  150.072 3.3 57
  151.0385 5.8 101
  159.0607 1 17
  160.0696 1 17
  161.0772 7.7 134
  162.0715 1 17
  163.0917 3.9 68
  164.0868 1.7 29
  175.0396 1 17
  178.1073 0.7 12
  192.1185 3.8 66
//