ACCESSION: MSBNK-Eawag-EQ361105
RECORD_TITLE: Paroxetine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00di-9800000000-d8cfe5b8ebb2c2cb1dee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 1.2
53.9975 C2NO+ 1 53.9974 0.55
55.0179 C3H3O+ 1 55.0178 0.71
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 0.35
67.9893 C3O2+ 1 67.9893 0.28
68.0495 C4H6N+ 1 68.0495 0.21
68.9972 C3HO2+ 1 68.9971 1.08
69.0573 C4H7N+ 1 69.0573 -0.3
70.0651 C4H8N+ 1 70.0651 -0.08
71.0729 C4H9N+ 1 71.073 -0.71
77.0385 C6H5+ 1 77.0386 -1.12
79.0542 C6H7+ 1 79.0542 -0.97
80.0495 C5H6N+ 1 80.0495 -0.2
81.0335 C5H5O+ 1 81.0335 0.36
81.0573 C5H7N+ 1 81.0573 0.36
82.0651 C5H8N+ 1 82.0651 -0.07
83.0291 C5H4F+ 1 83.0292 -0.78
83.0729 C5H9N+ 1 83.073 -0.13
84.0808 C5H10N+ 1 84.0808 0.65
86.06 C4H8NO+ 1 86.06 -0.24
91.0543 C7H7+ 1 91.0542 1.14
93.0336 C6H5O+ 1 93.0335 0.74
95.0492 C6H7O+ 1 95.0491 0.41
96.0808 C6H10N+ 1 96.0808 0.25
97.0886 C6H11N+ 1 97.0886 -0.01
103.0542 C8H7+ 1 103.0542 0.13
109.0285 C6H5O2+ 1 109.0284 0.5
109.0449 C7H6F+ 1 109.0448 0.51
111.0441 C6H7O2+ 1 111.0441 0.4
115.0543 C9H7+ 1 115.0542 0.55
116.062 C9H8+ 1 116.0621 -0.53
117.0699 C9H9+ 1 117.0699 -0.06
119.0491 C8H7O+ 1 119.0491 -0.43
121.0285 C7H5O2+ 1 121.0284 0.53
121.0449 C8H6F+ 1 121.0448 0.46
122.0527 C8H7F+ 1 122.0526 0.25
123.0441 C7H7O2+ 1 123.0441 0.36
123.0605 C8H8F+ 1 123.0605 0.2
128.0621 C10H8+ 1 128.0621 0.14
129.07 C10H9+ 1 129.0699 0.72
130.0651 C9H8N+ 1 130.0651 -0.58
133.0448 C9H6F+ 1 133.0448 0.11
134.0527 C9H7F+ 1 134.0526 0.75
135.0605 C9H8F+ 1 135.0605 0.19
136.0684 C9H9F+ 1 136.0683 0.66
138.0313 C7H6O3+ 1 138.0311 1.12
138.0716 C8H9FN+ 1 138.0714 1.85
139.039 C7H7O3+ 1 139.039 0.28
141.0699 C11H9+ 1 141.0699 0.45
143.0856 C11H11+ 1 143.0855 0.16
145.0649 C10H9O+ 1 145.0648 0.96
146.0527 C10H7F+ 1 146.0526 0.48
147.0605 C10H8F+ 1 147.0605 0.37
148.056 C9H7FN+ 1 148.0557 2.2
148.0683 C10H9F+ 1 148.0683 0.2
149.0762 C10H10F+ 1 149.0761 0.57
150.0714 C9H9FN+ 1 150.0714 0.37
151.0391 C8H7O3+ 1 151.039 0.53
155.0605 C10H7N2+ 1 155.0604 1
159.0603 C11H8F+ 1 159.0605 -0.97
160.0683 C11H9F+ 1 160.0683 -0.06
161.0762 C11H10F+ 1 161.0761 0.4
162.0714 C10H9FN+ 1 162.0714 0.41
163.0918 C11H12F+ 1 163.0918 0.28
164.0871 C10H11FN+ 1 164.087 0.4
175.0391 C10H7O3+ 1 175.039 0.63
175.0917 C12H12F+ 1 175.0918 -0.03
178.1027 C11H13FN+ 1 178.1027 0.43
192.1183 C12H15FN+ 1 192.1183 0.13
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
53.0022 2238295 12
53.0386 496171.8 2
53.9975 568959.2 3
55.0179 696940.8 3
56.0495 16109555 87
57.0573 2494954.2 13
58.0652 1587600.4 8
65.0386 4345896.5 23
67.0542 3092206.2 16
67.9893 1073606.4 5
68.0495 11312263 61
68.9972 449442.2 2
69.0573 476471.4 2
70.0651 182894976 999
71.0729 1499438 8
77.0385 414143.1 2
79.0542 506844.3 2
80.0495 490578 2
81.0335 1437732.1 7
81.0573 209476 1
82.0651 8567997 46
83.0291 671433 3
83.0729 1381098.8 7
84.0808 2272780.2 12
86.06 424507.4 2
91.0543 654108.9 3
93.0336 6631664 36
95.0492 599647.9 3
96.0808 2247158.2 12
97.0886 1148141.4 6
103.0542 14047914 76
109.0285 5760202 31
109.0449 41544952 226
111.0441 1899354.2 10
115.0543 6788461.5 37
116.062 916616.9 5
117.0699 643577.6 3
119.0491 447694.7 2
121.0285 1978087.4 10
121.0449 2624449.2 14
122.0527 407138.7 2
123.0441 2336028.8 12
123.0605 23369848 127
128.0621 1920048.9 10
129.07 578143.6 3
130.0651 542907.1 2
133.0448 5343519 29
134.0527 1670969 9
135.0605 50107680 273
136.0684 5473554 29
138.0313 764475.1 4
138.0716 189169.2 1
139.039 248828.2 1
141.0699 604342.8 3
143.0856 1069564.6 5
145.0649 524811.4 2
146.0527 5195954.5 28
147.0605 8107632.5 44
148.056 1201760.9 6
148.0683 6739663 36
149.0762 2306256.2 12
150.0714 3904713.8 21
151.0391 11182447 61
155.0605 868479.2 4
159.0603 187139 1
160.0683 678821.9 3
161.0762 9902253 54
162.0714 222726 1
163.0918 6282081.5 34
164.0871 2006299.6 10
175.0391 230878 1
175.0917 613193.5 3
178.1027 1269302.2 6
192.1183 5302229.5 28
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