ACCESSION: MSBNK-Eawag-EQ361103
RECORD_TITLE: Paroxetine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3611

CH$NAME: Paroxetine
CH$NAME: 3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
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: 329.14272
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$LINK: CAS 63952-24-9
CH$LINK: PUBCHEM CID:4691
CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4529

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 330.1493
MS$FOCUSED_ION: PRECURSOR_M/Z 330.15
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-00di-6900000000-7583ae2f794d6c81f130
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.02
  56.0495 C3H6N+ 1 56.0495 0.61
  57.0573 C3H7N+ 1 57.0573 0.51
  58.0652 C3H8N+ 1 58.0651 0.42
  65.0386 C5H5+ 1 65.0386 0.67
  67.0542 C5H7+ 1 67.0542 -0.4
  68.0495 C4H6N+ 1 68.0495 0.21
  69.0573 C4H7N+ 1 69.0573 -0.15
  70.0651 C4H8N+ 1 70.0651 0.06
  71.0729 C4H9N+ 1 71.073 -0.15
  80.0621 C6H8+ 1 80.0621 1.1
  82.0652 C5H8N+ 1 82.0651 0.3
  83.0729 C5H9N+ 1 83.073 -0.37
  84.0808 C5H10N+ 1 84.0808 0.53
  86.06 C4H8NO+ 1 86.06 -0.47
  93.0335 C6H5O+ 1 93.0335 0.42
  96.0808 C6H10N+ 1 96.0808 0.25
  97.0887 C6H11N+ 1 97.0886 0.71
  103.0542 C8H7+ 1 103.0542 0.13
  109.0285 C6H5O2+ 1 109.0284 0.86
  109.0449 C7H6F+ 1 109.0448 0.6
  111.0439 C6H7O2+ 1 111.0441 -1.4
  123.0441 C7H7O2+ 1 123.0441 0.44
  123.0605 C8H8F+ 1 123.0605 0.45
  133.045 C9H6F+ 1 133.0448 1.17
  135.044 C8H7O2+ 1 135.0441 -0.64
  135.0605 C9H8F+ 1 135.0605 0.19
  136.0684 C9H9F+ 1 136.0683 0.66
  137.0762 C9H10F+ 1 137.0761 0.91
  138.0715 C8H9FN+ 1 138.0714 0.77
  139.0391 C7H7O3+ 1 139.039 0.57
  143.0856 C11H11+ 1 143.0855 0.16
  147.0444 C9H7O2+ 1 147.0441 2.41
  147.0606 C10H8F+ 1 147.0605 0.78
  148.0683 C10H9F+ 1 148.0683 0.41
  149.0763 C10H10F+ 1 149.0761 1.17
  150.0715 C9H9FN+ 1 150.0714 0.71
  150.0841 C10H11F+ 1 150.0839 1.2
  151.0391 C8H7O3+ 1 151.039 0.72
  160.0521 C10H8O2+ 1 160.0519 1.37
  160.0683 C11H9F+ 1 160.0683 0.31
  161.0603 C10H9O2+ 2 161.0597 3.94
  161.0762 C11H10F+ 1 161.0761 0.65
  163.0918 C11H12F+ 1 163.0918 0.52
  164.0871 C10H11FN+ 1 164.087 0.71
  175.0389 C10H7O3+ 1 175.039 -0.52
  175.092 C12H12F+ 1 175.0918 1.23
  176.0471 C10H8O3+ 1 176.0468 1.84
  176.0997 C12H13F+ 1 176.0996 0.51
  177.0549 C10H9O3+ 1 177.0546 1.8
  178.1028 C11H13FN+ 1 178.1027 0.59
  190.1027 C12H13FN+ 1 190.1027 0.45
  192.1184 C12H15FN+ 1 192.1183 0.34
  193.1263 C12H16FN+ 1 193.1261 0.68
  208.1132 C12H15FNO+ 1 208.1132 -0.28
  313.1235 C19H18FO3+ 1 313.1234 0.23
  330.1501 C19H21FNO3+ 1 330.15 0.4
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  53.0022 617265.7 2
  56.0495 16690370 69
  57.0573 4279525 17
  58.0652 2981078.8 12
  65.0386 688043.6 2
  67.0542 755853.8 3
  68.0495 7848621 32
  69.0573 619290.9 2
  70.0651 238773696 999
  71.0729 3919240 16
  80.0621 242894.2 1
  82.0652 7431609 31
  83.0729 2220100.2 9
  84.0808 6052675 25
  86.06 3046784.5 12
  93.0335 3048078 12
  96.0808 2735298.8 11
  97.0887 10927412 45
  103.0542 1089191 4
  109.0285 2537065 10
  109.0449 23357988 97
  111.0439 1030709.6 4
  123.0441 15992339 66
  123.0605 32833424 137
  133.045 646288.8 2
  135.044 1556642.4 6
  135.0605 16123377 67
  136.0684 6757075 28
  137.0762 3636795.8 15
  138.0715 4332068 18
  139.0391 3685352 15
  143.0856 415093.6 1
  147.0444 925642.8 3
  147.0606 6587312.5 27
  148.0683 3974738.2 16
  149.0763 3814395.2 15
  150.0715 6657239 27
  150.0841 1472713.8 6
  151.0391 40881328 171
  160.0521 454580.9 1
  160.0683 441558.3 1
  161.0603 878490.9 3
  161.0762 14371662 60
  163.0918 31830314 133
  164.0871 7441113.5 31
  175.0389 440375.8 1
  175.092 2463891.5 10
  176.0471 521301 2
  176.0997 7130217.5 29
  177.0549 684830.1 2
  178.1028 27414268 114
  190.1027 2644714 11
  192.1184 132300920 553
  193.1263 6526969 27
  208.1132 830015.2 3
  313.1235 1087283.9 4
  330.1501 32111250 134
//