ACCESSION: MSBNK-Eawag-EQ361106
RECORD_TITLE: Paroxetine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-05fr-7900000000-e18e8dd6f944c6491af6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.44
52.0182 C3H2N+ 1 52.0182 1.05
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.01
53.9975 C2NO+ 1 53.9974 1.11
54.0101 C3H2O+ 1 54.01 0.81
54.034 C3H4N+ 1 54.0338 2.49
55.0179 C3H3O+ 1 55.0178 0.34
55.0417 C3H5N+ 1 55.0417 0.72
55.0543 C4H7+ 1 55.0542 0.42
56.0495 C3H6N+ 1 56.0495 0.79
57.0136 C3H2F+ 1 57.0135 1.32
57.0573 C3H7N+ 1 57.0573 0.69
58.0652 C3H8N+ 1 58.0651 0.42
65.0386 C5H5+ 1 65.0386 0.67
67.0417 C4H5N+ 1 67.0417 0.74
67.0543 C5H7+ 1 67.0542 0.8
67.9893 C3O2+ 1 67.9893 0.14
68.0495 C4H6N+ 1 68.0495 0.51
68.9972 C3HO2+ 1 68.9971 1.51
69.0573 C4H7N+ 1 69.0573 0.57
70.0652 C4H8N+ 1 70.0651 0.49
71.073 C4H9N+ 1 71.073 0.83
77.0386 C6H5+ 1 77.0386 -0.35
78.0087 C3N3+ 1 78.0087 -0.17
79.0543 C6H7+ 1 79.0542 0.93
80.0495 C5H6N+ 1 80.0495 -0.2
81.0335 C5H5O+ 1 81.0335 0.6
82.0652 C5H8N+ 1 82.0651 0.54
83.0291 C5H4F+ 1 83.0292 -0.3
83.073 C5H9N+ 1 83.073 0.23
84.0808 C5H10N+ 1 84.0808 0.65
86.0601 C4H8NO+ 1 86.06 0.46
89.0386 C7H5+ 1 89.0386 0.26
91.0543 C7H7+ 1 91.0542 0.59
93.0336 C6H5O+ 1 93.0335 0.95
95.0492 C6H7O+ 1 95.0491 0.83
96.0371 C6H5F+ 1 96.037 1.15
96.0808 C6H10N+ 1 96.0808 0.25
97.045 C6H6F+ 1 97.0448 1.81
102.0466 C8H6+ 1 102.0464 1.65
103.0543 C8H7+ 1 103.0542 0.52
105.0448 C6H5N2+ 1 105.0447 0.34
109.0285 C6H5O2+ 1 109.0284 1.05
109.0449 C7H6F+ 1 109.0448 0.96
111.0442 C6H7O2+ 1 111.0441 1.3
115.0543 C9H7+ 1 115.0542 0.9
116.0621 C9H8+ 1 116.0621 0.24
117.07 C9H9+ 1 117.0699 1.48
119.0492 C8H7O+ 1 119.0491 0.41
121.0285 C7H5O2+ 1 121.0284 0.78
121.0449 C8H6F+ 1 121.0448 0.54
122.0527 C8H7F+ 1 122.0526 0.82
123.0442 C7H7O2+ 1 123.0441 1.33
123.0605 C8H8F+ 1 123.0605 0.61
124.0557 C7H7FN+ 1 124.0557 0.05
127.0542 C10H7+ 1 127.0542 -0.21
128.0621 C10H8+ 1 128.0621 0.46
129.0448 C8H5N2+ 1 129.0447 0.89
129.0702 C10H9+ 1 129.0699 2.27
130.0654 C9H8N+ 1 130.0651 2.19
133.0449 C9H6F+ 1 133.0448 0.56
134.0527 C9H7F+ 1 134.0526 0.45
135.0605 C9H8F+ 1 135.0605 0.56
136.0684 C9H9F+ 1 136.0683 1.03
137.0234 C7H5O3+ 1 137.0233 0.29
138.0315 C7H6O3+ 1 138.0311 2.21
138.0714 C8H9FN+ 1 138.0714 0.41
141.0701 C11H9+ 1 141.0699 1.3
143.0857 C11H11+ 1 143.0855 0.93
145.0648 C10H9O+ 1 145.0648 0.34
146.0527 C10H7F+ 1 146.0526 0.75
147.0605 C10H8F+ 1 147.0605 0.58
148.0558 C9H7FN+ 1 148.0557 0.92
148.0683 C10H9F+ 1 148.0683 0.34
149.0762 C10H10F+ 1 149.0761 0.77
150.0714 C9H9FN+ 1 150.0714 0.51
151.039 C8H7O3+ 1 151.039 0.46
155.0606 C10H7N2+ 1 155.0604 1.13
159.0606 C11H8F+ 1 159.0605 0.85
160.0685 C11H9F+ 1 160.0683 1.31
161.0761 C11H10F+ 1 161.0761 0.22
162.0715 C10H9FN+ 1 162.0714 1.02
163.0918 C11H12F+ 1 163.0918 0.15
164.0869 C10H11FN+ 1 164.087 -0.88
173.0512 C10H6FN2+ 1 173.051 1.54
175.0393 C10H7O3+ 1 175.039 2.11
178.1027 C11H13FN+ 1 178.1027 0.2
192.1184 C12H15FN+ 1 192.1183 0.29
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
51.023 221654.4 1
52.0182 117829.4 1
53.0022 4431847 39
53.0386 1388929 12
53.9975 850034.1 7
54.0101 113897.8 1
54.034 160794.7 1
55.0179 608553.8 5
55.0417 140966.6 1
55.0543 143101.1 1
56.0495 13863003 124
57.0136 115779.3 1
57.0573 1491760.4 13
58.0652 850304.6 7
65.0386 7517083.5 67
67.0417 394397.2 3
67.0543 2777111.5 24
67.9893 1283205.1 11
68.0495 10145732 90
68.9972 806737.7 7
69.0573 544849.8 4
70.0652 111643424 999
71.073 573167.1 5
77.0386 1165923.1 10
78.0087 130092.1 1
79.0543 700711.4 6
80.0495 589070.8 5
81.0335 2674088.5 23
82.0652 6761019 60
83.0291 1977111.8 17
83.073 477635.8 4
84.0808 1026153.2 9
86.0601 131648.4 1
89.0386 156559.9 1
91.0543 890654.3 7
93.0336 4827118 43
95.0492 1858082.4 16
96.0371 174122.8 1
96.0808 1619524.2 14
97.045 141800 1
102.0466 439738.6 3
103.0543 17102152 153
105.0448 928620.2 8
109.0285 3319527.2 29
109.0449 48824912 436
111.0442 1117168.5 9
115.0543 15720051 140
116.0621 1299671 11
117.07 453301 4
119.0492 406265.1 3
121.0285 1426765.9 12
121.0449 2769768.8 24
122.0527 200055.7 1
123.0442 803588.5 7
123.0605 13444761 120
124.0557 120497.5 1
127.0542 401530.6 3
128.0621 3060809.8 27
129.0448 1096337.6 9
129.0702 181286.5 1
130.0654 517038.6 4
133.0449 10812765 96
134.0527 2284461.2 20
135.0605 42471304 380
136.0684 1621340.1 14
137.0234 721178.8 6
138.0315 185969 1
138.0714 231007.6 2
141.0701 526671.9 4
143.0857 523484.7 4
145.0648 675398.8 6
146.0527 9322519 83
147.0605 7929357 70
148.0558 1045025.4 9
148.0683 3712006 33
149.0762 1072150.2 9
150.0714 1578268.4 14
151.039 3645277.5 32
155.0606 1715746.4 15
159.0606 819932.4 7
160.0685 652896.6 5
161.0761 3176426.2 28
162.0715 544562.6 4
163.0918 1085181 9
164.0869 702874.8 6
173.0512 190217.1 1
175.0393 165190.8 1
178.1027 233667.6 2
192.1184 1333867.1 11
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