ACCESSION: MSBNK-UFZ-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
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: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$SPLASH: splash10-0006-0900000000-88698c227dc0caf4b4f1
PK$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
//