ACCESSION: MSBNK-Eawag-EQ361107
RECORD_TITLE: Paroxetine; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0api-5900000000-05885ebbd926323748e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.63
51.0229 C4H3+ 1 51.0229 0.07
52.0182 C3H2N+ 1 52.0182 0.86
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.38
53.9975 C2NO+ 1 53.9974 0.93
54.01 C3H2O+ 1 54.01 0.26
54.0339 C3H4N+ 1 54.0338 0.64
55.0179 C3H3O+ 1 55.0178 1.07
55.0417 C3H5N+ 1 55.0417 0.35
55.0542 C4H7+ 1 55.0542 0.24
56.0495 C3H6N+ 1 56.0495 0.61
57.0135 C3H2F+ 1 57.0135 -0.61
57.0573 C3H7N+ 1 57.0573 0.51
58.0651 C3H8N+ 1 58.0651 0.07
59.0292 C3H4F+ 1 59.0292 0.26
63.0229 C5H3+ 1 63.0229 0.21
65.0386 C5H5+ 1 65.0386 0.67
67.0417 C4H5N+ 1 67.0417 0.29
67.0543 C5H7+ 1 67.0542 0.65
67.9893 C3O2+ 1 67.9893 0.87
68.0495 C4H6N+ 1 68.0495 0.51
68.9971 C3HO2+ 1 68.9971 -0.37
69.0574 C4H7N+ 1 69.0573 1
70.0652 C4H8N+ 1 70.0651 0.35
75.0229 C6H3+ 1 75.0229 0.05
77.0385 C6H5+ 1 77.0386 -0.6
78.0086 C3N3+ 1 78.0087 -1.33
79.0543 C6H7+ 1 79.0542 1.05
80.0495 C5H6N+ 1 80.0495 0.18
81.0336 C5H5O+ 1 81.0335 0.73
82.0652 C5H8N+ 1 82.0651 0.54
83.0292 C5H4F+ 1 83.0292 0.18
84.0809 C5H10N+ 1 84.0808 1.48
89.0386 C7H5+ 1 89.0386 0.6
91.0543 C7H7+ 1 91.0542 1.14
93.0336 C6H5O+ 1 93.0335 1.06
94.0652 C6H8N+ 1 94.0651 0.58
95.0492 C6H7O+ 1 95.0491 0.51
96.0371 C6H5F+ 1 96.037 1.04
96.0808 C6H10N+ 1 96.0808 0.25
97.0449 C6H6F+ 1 97.0448 1.29
101.0386 C8H5+ 1 101.0386 0.63
102.0464 C8H6+ 1 102.0464 -0.02
103.0543 C8H7+ 1 103.0542 0.61
105.0448 C6H5N2+ 1 105.0447 0.91
107.0292 C7H4F+ 1 107.0292 0.52
109.0449 C7H6F+ 1 109.0448 0.96
113.0399 C6H6FO+ 1 113.0397 1.24
115.0543 C9H7+ 1 115.0542 0.81
116.062 C9H8+ 1 116.0621 -0.27
117.0699 C9H9+ 1 117.0699 0.37
119.0493 C8H7O+ 1 119.0491 0.91
120.037 C8H5F+ 1 120.037 0.17
121.0285 C7H5O2+ 1 121.0284 0.37
121.0449 C8H6F+ 1 121.0448 0.46
122.0526 C8H7F+ 1 122.0526 -0.57
123.0354 C6H4FN2+ 1 123.0353 0.47
123.0606 C8H8F+ 1 123.0605 0.85
125.0389 C10H5+ 1 125.0386 2.35
126.0464 C10H6+ 1 126.0464 0.3
127.0543 C10H7+ 1 127.0542 0.58
128.0621 C10H8+ 1 128.0621 0.69
129.0448 C8H5N2+ 1 129.0447 0.27
130.0653 C9H8N+ 1 130.0651 1.42
133.0449 C9H6F+ 1 133.0448 0.72
134.0527 C9H7F+ 1 134.0526 0.6
135.0605 C9H8F+ 1 135.0605 0.41
137.0236 C7H5O3+ 1 137.0233 2.04
138.0716 C8H9FN+ 1 138.0714 1.42
141.0697 C11H9+ 1 141.0699 -1.39
145.0449 C10H6F+ 1 145.0448 0.38
145.0648 C10H9O+ 1 145.0648 0.2
146.0527 C10H7F+ 1 146.0526 0.75
147.0605 C10H8F+ 1 147.0605 0.58
148.056 C9H7FN+ 1 148.0557 2
148.0684 C10H9F+ 1 148.0683 0.81
149.0763 C10H10F+ 1 149.0761 1.38
150.0717 C9H9FN+ 1 150.0714 2.11
151.0393 C8H7O3+ 1 151.039 1.98
155.0605 C10H7N2+ 1 155.0604 0.55
159.0608 C11H8F+ 1 159.0605 1.92
160.0682 C11H9F+ 1 160.0683 -0.62
162.0714 C10H9FN+ 1 162.0714 0.59
173.0511 C10H6FN2+ 1 173.051 0.56
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
50.015 329575.4 5
51.0229 995233.6 16
52.0182 134624.9 2
53.0022 7032892.5 116
53.0386 2902251.2 48
53.9975 1325097 21
54.01 134240.2 2
54.0339 1091548.8 18
55.0179 573372.6 9
55.0417 481494 7
55.0542 172925.6 2
56.0495 8964518 148
57.0135 848371.2 14
57.0573 523093.2 8
58.0651 569078.7 9
59.0292 626674.3 10
63.0229 628503.8 10
65.0386 9472658 157
67.0417 1005768.8 16
67.0543 1238317.6 20
67.9893 1585734.5 26
68.0495 7447395.5 123
68.9971 631967.1 10
69.0574 153035 2
70.0652 30773168 510
75.0229 1531339.8 25
77.0385 2450371 40
78.0086 210418.1 3
79.0543 390371.2 6
80.0495 758630.4 12
81.0336 4474086 74
82.0652 4427092 73
83.0292 13731670 227
84.0809 428684.6 7
89.0386 2029088.4 33
91.0543 1359145 22
93.0336 1176426.9 19
94.0652 129956.3 2
95.0492 4194293.5 69
96.0371 1023715 16
96.0808 605593 10
97.0449 666285.8 11
101.0386 550938 9
102.0464 919796.8 15
103.0543 11052781 183
105.0448 3726031.2 61
107.0292 483520.9 8
109.0449 60209032 999
113.0399 164975.9 2
115.0543 33137276 549
116.062 505168.6 8
117.0699 440758.2 7
119.0493 828111.6 13
120.037 369907.1 6
121.0285 178570.5 2
121.0449 1837273.6 30
122.0526 107205.5 1
123.0354 651995.9 10
123.0606 3759342.2 62
125.0389 197508.5 3
126.0464 93595.9 1
127.0543 610508.9 10
128.0621 2913013 48
129.0448 3144294.8 52
130.0653 236061.4 3
133.0449 23210058 385
134.0527 2500824.5 41
135.0605 18159366 301
137.0236 704548.9 11
138.0716 130938.3 2
141.0697 350197 5
145.0449 152232.6 2
145.0648 862630.6 14
146.0527 11427906 189
147.0605 5751722 95
148.056 830580.8 13
148.0684 755681.3 12
149.0763 123569.1 2
150.0717 112826.9 1
151.0393 164884.9 2
155.0605 2075352.5 34
159.0608 847885.7 14
160.0682 180546.8 2
162.0714 207080.7 3
173.0511 876427 14
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