ACCESSION: MSBNK-UFZ-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-000x-0903000000-0864c7de9613ad5fb568
PK$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
//