MassBank Record: UF407903



 Paroxetine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF407903
RECORD_TITLE: Paroxetine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4079

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$EXACT_MASS: 329.1427 CH$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$LINK: PUBCHEM CID:4691 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4529
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 21.605 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 330.1499 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0z2f000000-0864c7de9613ad5fb568 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 103.0543 C8H7+ 1 103.0542 0.97 109.0449 C7H6F+ 1 109.0448 0.81 123.0443 C7H7O2+ 1 123.0441 1.64 123.0606 C8H8F+ 1 123.0605 1.37 133.0453 C9H6F+ 1 133.0448 3.77 135.0442 C8H7O2+ 1 135.0441 1.26 135.0606 C9H8F+ 1 135.0605 1.4 137.0764 C9H10F+ 1 137.0761 2.09 138.0719 C8H9FN+ 1 138.0714 3.61 139.039 C7H7O3+ 1 139.039 0.05 147.0606 C10H8F+ 1 147.0605 0.98 149.0763 C10H10F+ 1 149.0761 1.41 150.0715 C9H9FN+ 1 150.0714 0.77 151.0391 C8H7O3+ 1 151.039 0.94 160.0686 C11H9F+ 1 160.0683 1.73 161.06 C10H9O2+ 1 161.0597 1.56 161.0761 C11H10F+ 1 161.0761 0.26 163.092 C11H12F+ 1 163.0918 1.69 164.0866 C10H11FN+ 1 164.087 -2.42 165.0546 C9H9O3+ 1 165.0546 -0.12 175.0391 C10H7O3+ 1 175.039 0.74 175.092 C12H12F+ 1 175.0918 1.59 177.0549 C10H9O3+ 1 177.0546 1.8 178.103 C11H13FN+ 1 178.1027 1.75 180.1183 C11H15FN+ 1 180.1183 0.15 187.0759 C9H12FO3+ 2 187.0765 -2.94 190.103 C12H13FN+ 1 190.1027 1.78 191.0702 C11H11O3+ 1 191.0703 -0.48 192.1185 C12H15FN+ 1 192.1183 1.15 193.1264 C12H16FN+ 1 193.1261 1.36 203.0699 C12H11O3+ 1 203.0703 -1.77 208.1135 C12H15FNO+ 1 208.1132 1.54 217.0859 C13H13O3+ 1 217.0859 0.09 234.1128 C13H16NO3+ 1 234.1125 1.34 255.0826 C16H12FO2+ 1 255.0816 3.97 255.1189 C17H16FO+ 1 255.118 3.76 257.0984 C16H14FO2+ 1 257.0972 4.59 269.0978 C17H14FO2+ 1 269.0972 1.94 271.0775 C16H12FO3+ 1 271.0765 3.75 282.1294 C18H17FNO+ 1 282.1289 1.82 283.1133 C18H16FO2+ 1 283.1129 1.34 285.0934 C17H14FO3+ 1 285.0921 4.46 300.14 C18H19FNO2+ 1 300.1394 1.84 302.156 C18H21FNO2+ 1 302.1551 2.93 312.1391 C19H19FNO2+ 1 312.1394 -1.11 313.1241 C19H18FO3+ 1 313.1234 1.98 330.1506 C19H21FNO3+ 1 330.15 1.72 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 103.0543 9673.7 3 109.0449 107897.1 39 123.0443 52957.6 19 123.0606 92403.2 33 133.0453 4374.5 1 135.0442 22678.8 8 135.0606 51354.4 18 137.0764 45055 16 138.0719 8710.9 3 139.039 7612.8 2 147.0606 44869.1 16 149.0763 14995.5 5 150.0715 6284.6 2 151.0391 574493.8 210 160.0686 15346.5 5 161.06 25603.3 9 161.0761 16140.8 5 163.092 141697.3 51 164.0866 7451.2 2 165.0546 8877.6 3 175.0391 21642.3 7 175.092 179334.1 65 177.0549 11380.3 4 178.103 67401.5 24 180.1183 6497.8 2 187.0759 9674.6 3 190.103 103014.6 37 191.0702 7798.9 2 192.1185 2730054 999 193.1264 37849.1 13 203.0699 5725.6 2 208.1135 136042.4 49 217.0859 12694.2 4 234.1128 17477.6 6 255.0826 5450.4 1 255.1189 6146.3 2 257.0984 6401.6 2 269.0978 23541.7 8 271.0775 5216 1 282.1294 6283.3 2 283.1133 29687.7 10 285.0934 11399.7 4 300.14 33015.1 12 302.156 21055.3 7 312.1391 5604.1 2 313.1241 415841.6 152 330.1506 1480859.1 541 //