ACCESSION: MSBNK-Eawag-EQ361104
RECORD_TITLE: Paroxetine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3611
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: 329.14272
CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
CH$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$LINK: CAS
63952-24-9
CH$LINK: PUBCHEM
CID:4691
CH$LINK: INCHIKEY
AHOUBRCZNHFOSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4529
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 330.1493
MS$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 1.9.6
PK$SPLASH: splash10-00di-9700000000-2f41f0e8ff0ac326bff5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.55
53.9974 C2NO+ 1 53.9974 -0.37
56.0495 C3H6N+ 1 56.0495 0.44
57.0573 C3H7N+ 1 57.0573 0.34
58.0652 C3H8N+ 1 58.0651 0.42
65.0386 C5H5+ 1 65.0386 0.51
67.0542 C5H7+ 1 67.0542 0.05
68.0495 C4H6N+ 1 68.0495 0.06
68.9971 C3HO2+ 1 68.9971 -0.23
69.0573 C4H7N+ 1 69.0573 0.14
70.0651 C4H8N+ 1 70.0651 -0.08
71.0729 C4H9N+ 1 71.073 -0.71
79.0542 C6H7+ 1 79.0542 0.17
81.0335 C5H5O+ 1 81.0335 -0.51
82.0651 C5H8N+ 1 82.0651 0.05
83.0729 C5H9N+ 1 83.073 -0.49
84.0808 C5H10N+ 1 84.0808 0.29
86.06 C4H8NO+ 1 86.06 -0.24
93.0335 C6H5O+ 1 93.0335 0.42
95.0492 C6H7O+ 1 95.0491 0.93
96.0808 C6H10N+ 1 96.0808 0.36
97.0886 C6H11N+ 1 97.0886 0.1
103.0542 C8H7+ 1 103.0542 0.03
109.0285 C6H5O2+ 1 109.0284 0.41
109.0449 C7H6F+ 1 109.0448 0.51
111.0441 C6H7O2+ 1 111.0441 0.13
115.0542 C9H7+ 1 115.0542 -0.32
116.062 C9H8+ 1 116.0621 -0.1
119.0492 C8H7O+ 1 119.0491 0.49
121.0284 C7H5O2+ 1 121.0284 0.2
121.0448 C8H6F+ 1 121.0448 -0.04
122.0526 C8H7F+ 1 122.0526 0
123.0441 C7H7O2+ 1 123.0441 0.28
123.0605 C8H8F+ 1 123.0605 0.2
128.0621 C10H8+ 1 128.0621 0.22
133.0448 C9H6F+ 1 133.0448 0.11
134.0529 C9H7F+ 1 134.0526 1.72
135.0605 C9H8F+ 1 135.0605 0.04
136.0684 C9H9F+ 1 136.0683 0.66
137.0761 C9H10F+ 1 137.0761 -0.11
138.0312 C7H6O3+ 1 138.0311 0.47
138.0714 C8H9FN+ 1 138.0714 0.41
139.039 C7H7O3+ 1 139.039 0.14
143.0856 C11H11+ 1 143.0855 0.16
146.0527 C10H7F+ 1 146.0526 0.69
147.0441 C9H7O2+ 1 147.0441 0.03
147.0605 C10H8F+ 1 147.0605 0.37
148.0559 C9H7FN+ 1 148.0557 1.46
148.0683 C10H9F+ 1 148.0683 0.2
149.0762 C10H10F+ 1 149.0761 0.84
150.0715 C9H9FN+ 1 150.0714 0.71
150.084 C10H11F+ 1 150.0839 0.67
151.0391 C8H7O3+ 1 151.039 0.53
160.0683 C11H9F+ 1 160.0683 -0.06
161.0762 C11H10F+ 1 161.0761 0.4
163.0918 C11H12F+ 1 163.0918 0.28
164.0871 C10H11FN+ 1 164.087 0.71
175.0389 C10H7O3+ 1 175.039 -0.35
175.092 C12H12F+ 1 175.0918 1.46
176.0468 C10H8O3+ 1 176.0468 0.14
176.0994 C12H13F+ 1 176.0996 -0.74
178.1027 C11H13FN+ 1 178.1027 0.26
190.1027 C12H13FN+ 1 190.1027 0.35
192.1183 C12H15FN+ 1 192.1183 0.19
330.1492 C19H21FNO3+ 1 330.15 -2.27
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
53.0022 1660155.6 6
53.9974 418690.9 1
56.0495 19716584 75
57.0573 3684456 14
58.0652 2891808 11
65.0386 2389207.2 9
67.0542 2081209.2 7
68.0495 11969209 45
68.9971 269563.6 1
69.0573 437200.1 1
70.0651 260879616 999
71.0729 3017503.5 11
79.0542 409787.8 1
81.0335 510658.9 1
82.0651 11039742 42
83.0729 2321309.2 8
84.0808 4418196.5 16
86.06 1769327 6
93.0335 6486655.5 24
95.0492 509330.1 1
96.0808 2832982.2 10
97.0886 3607391.2 13
103.0542 6046789 23
109.0285 5778564.5 22
109.0449 33202368 127
111.0441 1804697.6 6
115.0542 1428638.8 5
116.062 505655.8 1
119.0492 483722.3 1
121.0284 1162848.9 4
121.0448 1413304.1 5
122.0526 733949.5 2
123.0441 7122456 27
123.0605 33799548 129
128.0621 1229060.6 4
133.0448 2256106.8 8
134.0529 862904.4 3
135.0605 40025844 153
136.0684 10182515 38
137.0761 629113.2 2
138.0312 419164.7 1
138.0714 1459248 5
139.039 1787576.4 6
143.0856 1383806 5
146.0527 2028103.5 7
147.0441 643742.4 2
147.0605 8842368 33
148.0559 854789.5 3
148.0683 7034779.5 26
149.0762 4006948.2 15
150.0715 5907426.5 22
150.084 579852.9 2
151.0391 25443168 97
160.0683 849373.6 3
161.0762 17770146 68
163.0918 21560576 82
164.0871 5328584 20
175.0389 515679.3 1
175.092 1224373.8 4
176.0468 458001.2 1
176.0994 833416.9 3
178.1027 9725677 37
190.1027 604425.8 2
192.1183 31066452 118
330.1492 554906.1 2
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