ACCESSION: MSBNK-Athens_Univ-AU152606
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; CE: RAMP 21.6-32.4 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1526

CH$NAME: Paroxetine
CH$NAME: (3S,4R)-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: c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F
CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
CH$LINK: CAS 61869-08-7
CH$LINK: CHEBI 7936
CH$LINK: KEGG C07415
CH$LINK: PUBCHEM CID:43815
CH$LINK: INCHIKEY AHOUBRCZNHFOSL-YOEHRIQHSA-N
CH$LINK: CHEMSPIDER 39888
CH$LINK: COMPTOX DTXSID3023425

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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 21.6-32.4 eV
AC$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 7.979 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$FOCUSED_ION: BASE_PEAK 330.1506
MS$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 1.99.10

PK$SPLASH: splash10-001i-3709000000-7d029049c2e6d638ecbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0484 C3H6N+ 1 56.0495 -18.76
  57.0567 C3H7N+ 1 57.0573 -10.59
  58.0642 C3H8N+ 1 58.0651 -16.31
  68.0482 C4H6N+ 2 68.0495 -19.3
  70.0642 C4H8N+ 1 70.0651 -12.81
  71.0677 C3[13]CH8N+ 1 71.069 -19.2
  82.0645 C5H8N+ 3 82.0651 -8.12
  86.0592 C4H8NO+ 2 86.06 -9.72
  97.088 C6H11N+ 3 97.0886 -6.42
  109.0448 C7H6F+ 1 109.0448 -0.45
  123.0433 C7H7O2+ 2 123.0441 -6.48
  123.0593 C8H8F+ 1 123.0605 -9.57
  135.0596 C9H8F+ 1 135.0605 -6.29
  136.0664 C9H9F+ 1 136.0683 -13.52
  137.0749 C9H10F+ 1 137.0761 -8.52
  138.0703 C8H9FN+ 3 138.0714 -7.59
  139.038 C7H7O3+ 1 139.039 -7.2
  147.0599 C10H8F+ 1 147.0605 -3.91
  148.0671 C10H9F+ 1 148.0683 -8.04
  149.0753 C10H10F+ 1 149.0761 -5.44
  150.0713 C9H9FN+ 2 150.0714 -0.06
  151.0385 C8H7O3+ 2 151.039 -3.39
  152.0414 C7[13]CH7O3+ 1 152.0429 -9.93
  161.0759 C11H10F+ 1 161.0761 -1.06
  163.0909 C11H12F+ 1 163.0918 -5.43
  164.092 C10[13]CH12F+ 1 164.0957 -22.42
  175.0906 C12H12F+ 1 175.0918 -6.79
  176.0991 C12H13F+ 1 176.0996 -2.9
  178.1018 C11H13FN+ 3 178.1027 -4.8
  179.104 C10[13]CH13FN+ 1 179.1066 -14.37
  190.1018 C12H13FN+ 3 190.1027 -4.67
  192.1182 C12H15FN+ 3 192.1183 -0.78
  193.1228 C12H17O2+ 3 193.1223 2.44
  194.1257 C11[13]CH17O2+ 1 194.1262 -2.69
  208.1116 C15H14N+ 3 208.1121 -2.12
  313.124 C19H18FO3+ 1 313.1234 1.64
  330.1505 C19H21FNO3+ 1 330.15 1.4
  331.1541 C18[13]CH21FNO3+ 1 331.1539 0.54
  332.1558 C17[13]C2H21FNO3+ 1 332.1573 -4.5
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  56.0484 7200 32
  57.0567 1396 6
  58.0642 1224 5
  68.0482 2132 9
  70.0642 87192 394
  71.0677 5472 24
  82.0645 1452 6
  86.0592 1432 6
  97.088 1136 5
  109.0448 3412 15
  123.0433 5524 25
  123.0593 9464 42
  135.0596 9860 44
  136.0664 3848 17
  137.0749 2268 10
  138.0703 1600 7
  139.038 2192 9
  147.0599 2188 9
  148.0671 1552 7
  149.0753 1944 8
  150.0713 3444 15
  151.0385 20932 94
  152.0414 1656 7
  161.0759 4256 19
  163.0909 18528 83
  164.092 2480 11
  175.0906 1636 7
  176.0991 3304 14
  178.1018 10172 46
  179.104 1760 7
  190.1018 1660 7
  192.1182 101684 460
  193.1228 17184 77
  194.1257 1320 5
  208.1116 1724 7
  313.124 2644 11
  330.1505 220584 999
  331.1541 49580 224
  332.1558 6276 28
//