MassBank Record: AU152603

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Paroxetine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU152603
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1526

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: 329.1427217 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$LINK: CHEMSPIDER 4529
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 7.572 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 237.1014 MS$FOCUSED_ION: PRECURSOR_M/Z 330.15 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-000x-0902000000-47a0cdf89930722a434d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.0427 C7H7O2+ 2 123.0441 -10.9 123.0597 C8H8F+ 1 123.0605 -6.53 124.0627 C7[13]CH8F+ 1 124.0644 -13.16 133.0441 C9H6F+ 1 133.0448 -5.17 135.0447 C5H8FO3+ 3 135.0452 -3.97 135.059 C9H8F+ 1 135.0605 -11.06 136.0661 C9H9F+ 1 136.0683 -15.78 137.0743 C9H10F+ 1 137.0761 -13.37 138.0705 C8H9FN+ 3 138.0714 -6.4 139.0378 C7H7O3+ 1 139.039 -8.22 147.0441 C9H7O2+ 2 147.0441 0.43 147.059 C10H8F+ 1 147.0605 -10.02 148.0663 C10H9F+ 1 148.0683 -13.07 149.0743 C10H10F+ 1 149.0761 -11.85 150.0698 C6H11FO3+ 3 150.0687 7.6 151.0377 C8H7O3+ 1 151.039 -8.42 152.0413 C7[13]CH7O3+ 1 152.0429 -10.36 161.0584 C10H9O2+ 2 161.0597 -8.22 161.0749 C11H10F+ 1 161.0761 -7.58 162.078 C10[13]CH10F+ 1 162.08 -12.29 163.0904 C11H12F+ 1 163.0918 -8.24 164.09 C10H11FN+ 1 164.087 18.37 175.09 C12H12F+ 1 175.0918 -10.14 176.0981 C12H13F+ 1 176.0996 -8.49 177.0535 C10H9O3+ 2 177.0546 -6.25 178.1014 C8H15FO3+ 3 178.1 8.15 179.1048 C7[13]CH15FO3+ 1 179.1039 5.36 190.1014 C12H13FN+ 3 190.1027 -6.77 192.1175 C12H15FN+ 3 192.1183 -4.41 193.1218 C11[13]CH15FN+ 1 193.1222 -2.15 194.1269 C10[13]C2H15FN+ 1 194.1256 6.81 208.1123 C15H14N+ 3 208.1121 1.16 313.1217 C19H18FO3+ 1 313.1234 -5.59 330.1495 C19H21FNO3+ 1 330.15 -1.62 331.1526 C18[13]CH21FNO3+ 1 331.1539 -3.97 332.1558 C17[13]C2H21FNO3+ 1 332.1573 -4.32 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 123.0427 5900 28 123.0597 20176 98 124.0627 1888 9 133.0441 1764 8 135.0447 1908 9 135.059 18852 91 136.0661 7804 37 137.0743 3640 17 138.0705 3244 15 139.0378 3980 19 147.0441 1528 7 147.059 5812 28 148.0663 4592 22 149.0743 4660 22 150.0698 7036 34 151.0377 43448 211 152.0413 3772 18 161.0584 1708 8 161.0749 13696 66 162.078 1688 8 163.0904 37828 184 164.09 7224 35 175.09 2920 14 176.0981 7840 38 177.0535 1028 5 178.1014 20460 99 179.1048 2688 13 190.1014 3632 17 192.1175 205188 999 193.1218 30620 149 194.1269 2376 11 208.1123 1964 9 313.1217 2052 9 330.1495 103376 503 331.1526 25472 124 332.1558 2792 13 //