ACCESSION: MSBNK-Athens_Univ-AU152603
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1526
CH$NAME: Paroxetine
CH$NAME: 3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
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: 329.1427217
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: CHEBI
94410
CH$LINK: PUBCHEM
CID:4691
CH$LINK: INCHIKEY
AHOUBRCZNHFOSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4529
AC$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 30 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$CHROMATOGRAPHY: RETENTION_TIME 7.572 min
AC$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 237.1014
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 2.10.1
PK$SPLASH: splash10-000x-0902000000-47a0cdf89930722a434d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0427 C7H7O2+ 2 123.0441 -10.9
123.0597 C8H8F+ 1 123.0605 -6.53
124.0627 C7[13]CH8F+ 1 124.0644 -13.16
133.0441 C9H6F+ 1 133.0448 -5.17
135.0447 C5H8FO3+ 3 135.0452 -3.97
135.059 C9H8F+ 1 135.0605 -11.06
136.0661 C9H9F+ 1 136.0683 -15.78
137.0743 C9H10F+ 1 137.0761 -13.37
138.0705 C8H9FN+ 3 138.0714 -6.4
139.0378 C7H7O3+ 1 139.039 -8.22
147.0441 C9H7O2+ 2 147.0441 0.43
147.059 C10H8F+ 1 147.0605 -10.02
148.0663 C10H9F+ 1 148.0683 -13.07
149.0743 C10H10F+ 1 149.0761 -11.85
150.0698 C6H11FO3+ 3 150.0687 7.6
151.0377 C8H7O3+ 1 151.039 -8.42
152.0413 C7[13]CH7O3+ 1 152.0429 -10.36
161.0584 C10H9O2+ 2 161.0597 -8.22
161.0749 C11H10F+ 1 161.0761 -7.58
162.078 C10[13]CH10F+ 1 162.08 -12.29
163.0904 C11H12F+ 1 163.0918 -8.24
164.09 C10H11FN+ 1 164.087 18.37
175.09 C12H12F+ 1 175.0918 -10.14
176.0981 C12H13F+ 1 176.0996 -8.49
177.0535 C10H9O3+ 2 177.0546 -6.25
178.1014 C8H15FO3+ 3 178.1 8.15
179.1048 C7[13]CH15FO3+ 1 179.1039 5.36
190.1014 C12H13FN+ 3 190.1027 -6.77
192.1175 C12H15FN+ 3 192.1183 -4.41
193.1218 C11[13]CH15FN+ 1 193.1222 -2.15
194.1269 C10[13]C2H15FN+ 1 194.1256 6.81
208.1123 C15H14N+ 3 208.1121 1.16
313.1217 C19H18FO3+ 1 313.1234 -5.59
330.1495 C19H21FNO3+ 1 330.15 -1.62
331.1526 C18[13]CH21FNO3+ 1 331.1539 -3.97
332.1558 C17[13]C2H21FNO3+ 1 332.1573 -4.32
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
123.0427 5900 28
123.0597 20176 98
124.0627 1888 9
133.0441 1764 8
135.0447 1908 9
135.059 18852 91
136.0661 7804 37
137.0743 3640 17
138.0705 3244 15
139.0378 3980 19
147.0441 1528 7
147.059 5812 28
148.0663 4592 22
149.0743 4660 22
150.0698 7036 34
151.0377 43448 211
152.0413 3772 18
161.0584 1708 8
161.0749 13696 66
162.078 1688 8
163.0904 37828 184
164.09 7224 35
175.09 2920 14
176.0981 7840 38
177.0535 1028 5
178.1014 20460 99
179.1048 2688 13
190.1014 3632 17
192.1175 205188 999
193.1218 30620 149
194.1269 2376 11
208.1123 1964 9
313.1217 2052 9
330.1495 103376 503
331.1526 25472 124
332.1558 2792 13
//
