ACCESSION: MSBNK-Eawag-EQ361108
RECORD_TITLE: Paroxetine; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-05o0-7900000000-a50f3b434d212a774557
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 1.24
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.01
53.9975 C2NO+ 1 53.9974 0.93
54.01 C3H2O+ 1 54.01 0.07
54.0339 C3H4N+ 1 54.0338 0.64
55.0179 C3H3O+ 1 55.0178 1.07
55.0416 C3H5N+ 1 55.0417 -0.01
55.0543 C4H7+ 1 55.0542 1.51
56.0495 C3H6N+ 1 56.0495 0.97
57.0135 C3H2F+ 1 57.0135 0.62
59.0292 C3H4F+ 1 59.0292 0.43
61.0072 C5H+ 1 61.0073 -0.76
62.0152 C5H2+ 1 62.0151 1.1
63.023 C5H3+ 1 63.0229 0.53
65.0386 C5H5+ 1 65.0386 0.67
67.0417 C4H5N+ 1 67.0417 0.89
67.0543 C5H7+ 1 67.0542 0.5
67.9893 C3O2+ 1 67.9893 0.43
68.0495 C4H6N+ 1 68.0495 0.51
68.9971 C3HO2+ 1 68.9971 -0.81
69.0574 C4H7N+ 1 69.0573 1.15
70.0652 C4H8N+ 1 70.0651 0.35
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.09
77.0386 C6H5+ 1 77.0386 -0.35
78.0087 C3N3+ 1 78.0087 0.34
78.0464 C6H6+ 1 78.0464 -0.28
80.0494 C5H6N+ 1 80.0495 -0.32
81.0136 C5H2F+ 1 81.0135 1.18
81.0336 C5H5O+ 1 81.0335 0.73
81.0574 C5H7N+ 1 81.0573 0.73
82.0652 C5H8N+ 1 82.0651 0.54
83.0292 C5H4F+ 1 83.0292 0.18
89.0386 C7H5+ 1 89.0386 0.6
91.0543 C7H7+ 1 91.0542 0.48
94.0213 C6H3F+ 1 94.0213 0.11
95.0492 C6H7O+ 1 95.0491 0.83
96.037 C6H5F+ 1 96.037 0.63
96.0809 C6H10N+ 1 96.0808 1.71
97.0448 C6H6F+ 1 97.0448 -0.05
99.0229 C8H3+ 1 99.0229 -0.57
101.0386 C8H5+ 1 101.0386 0.13
102.0464 C8H6+ 1 102.0464 0.47
103.0543 C8H7+ 1 103.0542 0.61
105.0448 C6H5N2+ 1 105.0447 0.62
107.0293 C7H4F+ 1 107.0292 0.89
108.0371 C7H5F+ 1 108.037 1.48
109.0449 C7H6F+ 1 109.0448 0.96
113.0396 C6H6FO+ 1 113.0397 -0.61
115.0543 C9H7+ 1 115.0542 0.81
116.0621 C9H8+ 1 116.0621 0.67
119.0492 C8H7O+ 1 119.0491 0.83
120.0371 C8H5F+ 1 120.037 0.92
121.0449 C8H6F+ 1 121.0448 0.46
123.0353 C6H4FN2+ 1 123.0353 -0.19
123.0605 C8H8F+ 1 123.0605 0.12
125.0388 C10H5+ 1 125.0386 1.63
126.0465 C10H6+ 1 126.0464 1.1
127.0542 C10H7+ 1 127.0542 0.03
128.0621 C10H8+ 1 128.0621 0.61
129.0448 C8H5N2+ 1 129.0447 0.82
130.0652 C9H8N+ 1 130.0651 0.42
133.0449 C9H6F+ 1 133.0448 0.72
134.0527 C9H7F+ 1 134.0526 0.22
135.0605 C9H8F+ 1 135.0605 0.41
137.0235 C7H5O3+ 1 137.0233 1.09
145.0452 C10H6F+ 1 145.0448 2.86
145.0652 C10H9O+ 1 145.0648 2.75
146.0527 C10H7F+ 1 146.0526 0.75
147.0606 C10H8F+ 1 147.0605 0.71
148.0557 C9H7FN+ 1 148.0557 -0.09
155.0604 C10H7N2+ 1 155.0604 0.42
159.0604 C11H8F+ 1 159.0605 -0.35
173.0512 C10H6FN2+ 1 173.051 1.6
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
50.0151 813054.2 19
51.023 2608194.2 61
53.0022 7449726.5 176
53.0386 3054351.2 72
53.9975 989153.9 23
54.01 101498.9 2
54.0339 1059566.4 25
55.0179 421051.4 9
55.0416 529598.2 12
55.0543 132138.6 3
56.0495 3559060.2 84
57.0135 4096664.8 96
59.0292 2089273 49
61.0072 136303.4 3
62.0152 412284.3 9
63.023 3508350.5 83
65.0386 6312386 149
67.0417 1141113.5 27
67.0543 167238.1 3
67.9893 1086914.9 25
68.0495 3567908.5 84
68.9971 491726 11
69.0574 127840.3 3
70.0652 6232534.5 147
74.0151 546865.7 12
75.0229 5323503.5 126
77.0386 2517281 59
78.0087 352851.1 8
78.0464 166171.2 3
80.0494 516516.1 12
81.0136 153331.6 3
81.0336 2255165.8 53
81.0574 154320.6 3
82.0652 1297866.6 30
83.0292 27523502 651
89.0386 5605771.5 132
91.0543 1057406 25
94.0213 99223.9 2
95.0492 4132195.5 97
96.037 1084032.1 25
96.0809 114380.5 2
97.0448 397482.2 9
99.0229 356299.8 8
101.0386 648948.2 15
102.0464 1181475 27
103.0543 2537332.5 60
105.0448 3339301.5 79
107.0293 1702905.4 40
108.0371 127530.5 3
109.0449 42197896 999
113.0396 383467.4 9
115.0543 23285530 551
116.0621 156401.8 3
119.0492 413550.4 9
120.0371 1336227.2 31
121.0449 668255.7 15
123.0353 969454.3 22
123.0605 430080.9 10
125.0388 350144.9 8
126.0465 530195.4 12
127.0542 689200.6 16
128.0621 1760230.6 41
129.0448 2150079 50
130.0652 135606.4 3
133.0449 20261656 479
134.0527 642597 15
135.0605 2970094.8 70
137.0235 364050.8 8
145.0452 120509.5 2
145.0652 691166.8 16
146.0527 7852317.5 185
147.0606 1112736.8 26
148.0557 156798.7 3
155.0604 1529165.5 36
159.0604 348893.2 8
173.0512 214028.2 5
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