ACCESSION: MSBNK-Eawag-EQ361109
RECORD_TITLE: Paroxetine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-053r-9500000000-f455cefa0185895ff7d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.023 C4H3+ 1 51.0229 1.05
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.2
53.9975 C2NO+ 1 53.9974 0.55
54.01 C3H2O+ 1 54.01 0.07
54.0339 C3H4N+ 1 54.0338 0.64
55.0179 C3H3O+ 1 55.0178 1.43
55.0417 C3H5N+ 1 55.0417 0.72
55.0543 C4H7+ 1 55.0542 0.79
56.0495 C3H6N+ 1 56.0495 0.97
57.0136 C3H2F+ 1 57.0135 0.79
59.0292 C3H4F+ 1 59.0292 0.94
61.0073 C5H+ 1 61.0073 0.22
62.0151 C5H2+ 1 62.0151 0.62
63.023 C5H3+ 1 63.0229 0.69
65.0386 C5H5+ 1 65.0386 0.67
67.0417 C4H5N+ 1 67.0417 0.44
67.9893 C3O2+ 1 67.9893 0.73
68.0495 C4H6N+ 1 68.0495 0.65
68.9971 C3HO2+ 1 68.9971 0.06
70.0652 C4H8N+ 1 70.0651 0.78
74.0151 C6H2+ 1 74.0151 0.25
75.0229 C6H3+ 1 75.0229 0.18
77.0386 C6H5+ 1 77.0386 -0.09
78.0087 C3N3+ 1 78.0087 0.73
78.0464 C6H6+ 1 78.0464 0.62
80.0494 C5H6N+ 1 80.0495 -0.57
81.0136 C5H2F+ 1 81.0135 0.93
81.0335 C5H5O+ 1 81.0335 0.6
82.0652 C5H8N+ 1 82.0651 1.03
83.0292 C5H4F+ 1 83.0292 0.3
89.0386 C7H5+ 1 89.0386 0.38
91.0542 C7H7+ 1 91.0542 0.26
94.0216 C6H3F+ 1 94.0213 2.34
95.0492 C6H7O+ 1 95.0491 0.83
96.037 C6H5F+ 1 96.037 0.73
99.023 C8H3+ 1 99.0229 1.25
101.0386 C8H5+ 1 101.0386 0.33
102.0464 C8H6+ 1 102.0464 0.28
103.0543 C8H7+ 1 103.0542 1.2
105.0448 C6H5N2+ 1 105.0447 0.91
107.0292 C7H4F+ 1 107.0292 0.52
108.037 C7H5F+ 1 108.037 0.46
109.0449 C7H6F+ 1 109.0448 0.96
115.0543 C9H7+ 1 115.0542 0.9
119.0493 C8H7O+ 1 119.0491 1.17
120.0371 C8H5F+ 1 120.037 0.67
123.0353 C6H4FN2+ 1 123.0353 0.22
125.0386 C10H5+ 1 125.0386 -0.21
126.0465 C10H6+ 1 126.0464 1.1
127.0543 C10H7+ 1 127.0542 0.5
128.0621 C10H8+ 1 128.0621 0.61
129.0447 C8H5N2+ 1 129.0447 -0.04
133.0449 C9H6F+ 1 133.0448 0.94
134.0526 C9H7F+ 1 134.0526 -0.52
135.0605 C9H8F+ 1 135.0605 0.56
145.0451 C10H6F+ 1 145.0448 1.9
145.0651 C10H9O+ 1 145.0648 2.13
146.0527 C10H7F+ 1 146.0526 0.75
147.0607 C10H8F+ 1 147.0605 1.39
155.0604 C10H7N2+ 1 155.0604 0.03
173.051 C10H6FN2+ 1 173.051 0.39
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
50.0152 1621606.2 47
51.023 4093337.2 119
53.0022 6503844 190
53.0386 1812072.1 53
53.9975 1614103 47
54.01 114196 3
54.0339 1534252.1 44
55.0179 121319.3 3
55.0417 395321.8 11
55.0543 100364.8 2
56.0495 1724402 50
57.0136 11786630 344
59.0292 3949079 115
61.0073 393290.5 11
62.0151 1382265.2 40
63.023 8124917 237
65.0386 4632889 135
67.0417 792607.6 23
67.9893 852362.8 24
68.0495 1716775.9 50
68.9971 609270.9 17
70.0214 375431.3125 10
70.0652 1123298.8 32
74.0151 2420606.2 70
75.0229 8360559.5 244
77.0386 2248111 65
78.0087 152223.2 4
78.0464 473912.6 13
80.0494 367353.3 10
81.0136 1024214 29
81.0335 954453.1 27
82.0652 446362.6 13
83.0292 34134516 999
87.023 626454.5625 18
89.0386 8051811.5 235
91.0542 681220.4 19
94.0216 118103 3
95.0293 424000.1875 12
95.0492 2832354.2 82
96.037 1739846.4 50
99.023 650009.4 19
101.0386 343517 10
102.0464 1296678.6 37
103.0543 140754.4 4
105.0448 1949144.4 57
107.0292 3728689.8 109
108.037 157525.6 4
109.0449 21453324 627
113.0388 717898.5625 21
115.0543 12716575 372
119.0493 344711.5 10
120.0371 2203847.2 64
123.0353 982110.6 28
125.0386 495110.8 14
126.0465 1154244.1 33
127.0543 652518.1 19
128.0621 890541.2 26
129.0447 790647.6 23
133.0449 13997904 409
134.0526 218902.7 6
135.0605 425865.8 12
145.0451 381892.5 11
145.0651 173418 5
146.0527 4858972 142
147.0607 123770.1 3
155.0604 1060986.1 31
173.051 131112.7 3
//
