MassBank Record: UF407904



 Paroxetine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF407904
RECORD_TITLE: Paroxetine; LC-ESI-ITFT; MS2; CE: 55; 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 55 (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: splash10-0z23000000-88698c227dc0caf4b4f1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 103.0544 C8H7+ 1 103.0542 1.64 109.0449 C7H6F+ 1 109.0448 0.46 115.0544 C9H7+ 1 115.0542 1.75 123.0442 C7H7O2+ 1 123.0441 1.27 123.0606 C8H8F+ 1 123.0605 0.93 135.0442 C8H7O2+ 1 135.0441 0.81 135.0607 C9H8F+ 1 135.0605 1.63 137.0763 C9H10F+ 1 137.0761 1.2 138.072 C8H9FN+ 1 138.0714 4.72 139.039 C7H7O3+ 1 139.039 0.05 147.0607 C10H8F+ 1 147.0605 1.39 149.0764 C10H10F+ 1 149.0761 2.13 150.0717 C9H9FN+ 1 150.0714 1.99 151.0391 C8H7O3+ 1 151.039 0.84 160.0686 C11H9F+ 1 160.0683 1.92 161.0599 C10H9O2+ 1 161.0597 0.9 161.0763 C11H10F+ 1 161.0761 1.3 163.092 C11H12F+ 1 163.0918 1.32 164.0874 C10H11FN+ 1 164.087 2.41 165.0547 C9H9O3+ 1 165.0546 0.72 175.0393 C10H7O3+ 1 175.039 2.05 175.092 C12H12F+ 1 175.0918 1.5 176.1 C12H13F+ 1 176.0996 2.33 177.0551 C10H9O3+ 1 177.0546 2.75 178.1029 C11H13FN+ 1 178.1027 1.24 180.1182 C11H15FN+ 1 180.1183 -0.45 187.0761 C9H12FO3+ 2 187.0765 -2.28 190.1029 C12H13FN+ 1 190.1027 1.46 191.0703 C11H11O3+ 1 191.0703 0 192.1185 C12H15FN+ 1 192.1183 0.91 193.1265 C12H16FN+ 1 193.1261 1.67 203.0704 C12H11O3+ 1 203.0703 0.41 208.1135 C12H15FNO+ 1 208.1132 1.17 217.086 C13H13O3+ 1 217.0859 0.45 234.1131 C13H16NO3+ 1 234.1125 2.84 255.0828 C16H12FO2+ 1 255.0816 4.69 255.1177 C17H16FO+ 1 255.118 -1.15 257.0978 C16H14FO2+ 1 257.0972 2.09 269.0975 C17H14FO2+ 1 269.0972 1.03 271.0761 C16H12FO3+ 2 271.0765 -1.55 282.1294 C18H17FNO+ 1 282.1289 1.82 283.1134 C18H16FO2+ 1 283.1129 1.88 285.0933 C17H14FO3+ 1 285.0921 4.03 300.14 C18H19FNO2+ 1 300.1394 2.05 302.1555 C18H21FNO2+ 1 302.1551 1.32 312.1385 C19H19FNO2+ 1 312.1394 -2.97 313.124 C19H18FO3+ 1 313.1234 1.68 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 103.0544 11504.5 3 109.0449 129653.1 44 115.0544 9408.4 3 123.0442 55347.5 19 123.0606 101506.3 35 135.0442 24715 8 135.0607 52303.3 18 137.0763 54672.9 18 138.072 9610 3 139.039 7845 2 147.0607 67022.9 23 149.0764 23085.5 7 150.0717 5893.2 2 151.0391 666014.8 230 160.0686 14112.4 4 161.0599 34914.5 12 161.0763 17200 5 163.092 163342.7 56 164.0874 7679.7 2 165.0547 9956.5 3 175.0393 18998.7 6 175.092 202974.8 70 176.1 8954.4 3 177.0551 12182.7 4 178.1029 82393.6 28 180.1182 6523.5 2 187.0761 6765.5 2 190.1029 114253.6 39 191.0703 8693.8 3 192.1185 2886183.2 999 193.1265 41664 14 203.0704 5460.9 1 208.1135 147386.4 51 217.086 11557.8 4 234.1131 17382.3 6 255.0828 7757.4 2 255.1177 7840.8 2 257.0978 5315 1 269.0975 20032.8 6 271.0761 6095.8 2 282.1294 8624.8 2 283.1134 35231.6 12 285.0933 12423.1 4 300.14 33533.8 11 302.1555 15400.3 5 312.1385 7625.2 2 313.124 407763.2 141 //