MassBank Record: AU152605

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Paroxetine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU152605
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 7.571 min AC$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 237.1019 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$SPLASH: splash10-000j-0900000000-7e43804ff3cd14686286 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 109.044 C7H6F+ 1 109.0448 -7.8 115.0535 C9H7+ 2 115.0542 -6.01 119.0497 C8H7O+ 2 119.0491 4.65 121.0269 C7H5O2+ 2 121.0284 -12.7 121.0442 C8H6F+ 1 121.0448 -5.35 123.043 C7H7O2+ 2 123.0441 -8.22 123.0593 C8H8F+ 1 123.0605 -9.41 124.0625 C7[13]CH8F+ 1 124.0644 -14.86 127.0517 C10H7+ 1 127.0542 -19.63 128.0606 C10H8+ 2 128.0621 -11.01 129.069 C9[13]CH8+ 1 129.066 23.37 130.0654 C9H8N+ 3 130.0651 1.85 133.0438 C9H6F+ 1 133.0448 -7.2 134.0504 C9H7F+ 1 134.0526 -16.71 135.0594 C9H8F+ 1 135.0605 -7.99 137.0214 C7H5O3+ 1 137.0233 -13.97 138.0302 C7H6O3+ 1 138.0311 -7.05 139.0376 C7H7O3+ 1 139.039 -9.8 141.0704 C11H9+ 2 141.0699 3.61 143.0848 C11H11+ 2 143.0855 -4.88 145.0631 C10H9O+ 2 145.0648 -12 146.0513 C10H7F+ 1 146.0526 -8.93 147.0591 C10H8F+ 1 147.0605 -9.03 148.0666 C10H9F+ 1 148.0683 -11.33 149.0741 C10H10F+ 1 149.0761 -13.3 150.0699 C9H9FN+ 3 150.0714 -9.65 151.0379 C8H7O3+ 1 151.039 -7.3 151.0754 C8[13]CH9FN+ 1 151.0753 0.96 152.0417 C7[13]CH7O3+ 1 152.0429 -8.04 155.0592 C7H9NO3+ 1 155.0577 9.66 159.0589 C11H8F+ 1 159.0605 -9.69 160.0667 C11H9F+ 1 160.0683 -9.81 161.0744 C11H10F+ 1 161.0761 -10.41 162.0775 C10[13]CH10F+ 1 162.08 -15.41 163.0904 C11H12F+ 1 163.0918 -8.14 164.0883 C10H11FN+ 2 164.087 7.77 173.0509 C7H8FNO3+ 2 173.0483 14.96 175.0395 C10H7O3+ 3 175.039 3.01 175.0915 C12H12F+ 1 175.0918 -1.29 178.1014 C11H14O2+ 3 178.0988 14.62 179.1033 C10[13]CH14O2+ 1 179.1027 2.94 190.1027 C12H13FN+ 3 190.1027 0.4 192.1174 C12H15FN+ 3 192.1183 -4.86 193.1215 C11[13]CH15FN+ 1 193.1222 -3.42 231.1469 C15H18FN+ 1 231.1418 22.31 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 109.044 1004 22 115.0535 4016 90 119.0497 332 7 121.0269 648 14 121.0442 2132 47 123.043 1268 28 123.0593 11772 264 124.0625 1212 27 127.0517 360 8 128.0606 2372 53 129.069 480 10 130.0654 440 9 133.0438 9688 217 134.0504 3476 78 135.0594 44424 999 137.0214 832 18 138.0302 484 10 139.0376 548 12 141.0704 532 11 143.0848 1376 30 145.0631 492 11 146.0513 7988 179 147.0591 8872 199 148.0666 8116 182 149.0741 3296 74 150.0699 3844 86 151.0379 10232 230 151.0754 580 13 152.0417 852 19 155.0592 984 22 159.0589 668 15 160.0667 736 16 161.0744 8628 194 162.0775 888 19 163.0904 9640 216 164.0883 2436 54 173.0509 384 8 175.0395 1024 23 175.0915 424 9 178.1014 1996 44 179.1033 308 6 190.1027 328 7 192.1174 8080 181 193.1215 1164 26 231.1469 700 15 //