ACCESSION: MSBNK-UFZ-WANA0037155BE0PH
RECORD_TITLE: Paroxetine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Paroxetine
CH$NAME: 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₀FNO₃
CH$EXACT_MASS: 329.14272172
CH$SMILES: FC1=CC=C(C=C1)C1CCNCC1COC1=CC2=C(OCO2)C=C1
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 827-88-3
CH$LINK: CHEBI 94410
CH$LINK: PUBCHEM CID:4691
CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4529
CH$LINK: COMPTOX DTXSID101002856

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.665 min

MS$FOCUSED_ION: BASE_PEAK 455.2916
MS$FOCUSED_ION: PRECURSOR_M/Z 330.15
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28460548
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-00di-8900000000-26cebee6d6591d13bb44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.92
  57.0572 C3H7N+ 1 57.0573 -1.13
  58.0651 C3H8N+ 1 58.0651 0.18
  68.0495 C4H6N+ 1 68.0495 1.03
  70.0652 C4H8N+ 1 70.0651 1.32
  71.0731 C4H9N+ 1 71.073 2
  82.0654 C5H8N+ 1 82.0651 3.04
  83.0732 C5H9N+ 1 83.073 2.93
  84.081 C5H10N+ 1 84.0808 2.9
  86.0604 C4H8NO+ 1 86.06 4.46
  93.0338 C6H5O+ 1 93.0335 2.81
  96.081 C6H10N+ 1 96.0808 2.38
  97.0889 C6H11N+ 1 97.0886 3.44
  103.0545 C8H7+ 1 103.0542 2.17
  109.0287 C6H5O2+ 1 109.0284 2.81
  109.0452 C7H6F+ 1 109.0448 3.41
  123.0445 C7H7O2+ 1 123.0441 3.28
  123.0608 C8H8F+ 1 123.0605 3
  135.0609 C9H8F+ 1 135.0605 3.23
  136.0688 C9H9F+ 1 136.0683 3.54
  139.0393 C7H7O3+ 1 139.039 2.16
  147.061 C10H8F+ 1 147.0605 3.95
  148.0687 C10H9F+ 1 148.0683 3.1
  149.0765 C10H10F+ 1 149.0761 2.46
  150.0717 C9H9FN+ 1 150.0714 2.36
  150.0846 C10H11F+ 1 150.0839 4.47
  151.0395 C8H7O3+ 1 151.039 3.26
  161.0766 C11H10F+ 1 161.0761 3.04
  163.0923 C11H12F+ 1 163.0918 3.18
  164.0876 C10H11FN+ 1 164.087 3.64
  176.1001 C12H13F+ 1 176.0996 3.15
  178.1032 C11H13FN+ 1 178.1027 3.31
  192.1189 C12H15FN+ 1 192.1183 3.29
  330.1513 C19H21FNO3+ 1 330.15 4.04
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  56.0494 13472.1 43
  57.0572 2193.2 7
  58.0651 2261.2 7
  68.0495 12682.2 40
  70.0652 309838.4 999
  71.0731 2694.7 8
  82.0654 6918.3 22
  83.0732 2583.8 8
  84.081 4739.6 15
  86.0604 2173.6 7
  93.0338 3589.4 11
  96.081 3438.1 11
  97.0889 6642.8 21
  103.0545 1859.9 5
  109.0287 5028.4 16
  109.0452 30039 96
  123.0445 11382.5 36
  123.0608 44081.4 142
  135.0609 35619.5 114
  136.0688 16640.8 53
  139.0393 3636.6 11
  147.061 8954.6 28
  148.0687 6971.3 22
  149.0765 5505.6 17
  150.0717 8921.4 28
  150.0846 1618.5 5
  151.0395 31730 102
  161.0766 18419.9 59
  163.0923 50149 161
  164.0876 6227.4 20
  176.1001 3243.6 10
  178.1032 18937.9 61
  192.1189 77161.4 248
  330.1513 2023.8 6
//