ACCESSION: MSBNK-Eawag-EQ361102
RECORD_TITLE: Paroxetine; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-001i-1409000000-28d9bbcc6263e57d0edc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.44
57.0573 C3H7N+ 1 57.0573 0.69
58.0651 C3H8N+ 1 58.0651 -0.1
68.0495 C4H6N+ 1 68.0495 -0.23
70.0651 C4H8N+ 1 70.0651 0.06
71.0729 C4H9N+ 1 71.073 -1.28
82.065 C5H8N+ 1 82.0651 -0.92
84.0808 C5H10N+ 1 84.0808 0.17
86.06 C4H8NO+ 1 86.06 0
96.0808 C6H10N+ 1 96.0808 0.77
97.0887 C6H11N+ 1 97.0886 0.61
109.0448 C7H6F+ 1 109.0448 -0.04
123.0441 C7H7O2+ 1 123.0441 0.28
123.0605 C8H8F+ 1 123.0605 0.2
135.0441 C8H7O2+ 1 135.0441 0.62
135.0603 C9H8F+ 1 135.0605 -0.85
137.0762 C9H10F+ 1 137.0761 0.62
138.0715 C8H9FN+ 1 138.0714 0.84
139.0391 C7H7O3+ 1 139.039 0.72
147.0604 C10H8F+ 1 147.0605 -0.65
149.076 C10H10F+ 1 149.0761 -0.57
150.0714 C9H9FN+ 1 150.0714 0.57
151.0391 C8H7O3+ 1 151.039 0.53
161.0599 C10H9O2+ 1 161.0597 1.02
161.0761 C11H10F+ 1 161.0761 -0.22
163.0918 C11H12F+ 1 163.0918 0.46
164.087 C10H11FN+ 1 164.087 0.22
175.0391 C10H7O3+ 1 175.039 0.85
175.0919 C12H12F+ 1 175.0918 0.94
176.0997 C12H13F+ 1 176.0996 0.74
177.0547 C10H9O3+ 1 177.0546 0.17
178.1027 C11H13FN+ 1 178.1027 0.37
190.1027 C12H13FN+ 1 190.1027 -0.02
192.1184 C12H15FN+ 1 192.1183 0.29
193.1262 C12H16FN+ 1 193.1261 0.63
208.1133 C12H15FNO+ 1 208.1132 0.44
313.1235 C19H18FO3+ 1 313.1234 0.13
330.15 C19H21FNO3+ 1 330.15 0.04
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
56.0495 3732355.8 6
57.0573 1530822.4 2
58.0651 650011 1
68.0495 1561262.1 2
70.0651 75282040 123
71.0729 976312.9 1
82.065 1055112.1 1
84.0808 2435707 3
86.06 3324300.5 5
96.0808 893026.4 1
97.0887 5808661.5 9
109.0448 6256551.5 10
123.0441 14328156 23
123.0605 12537908 20
135.0441 1034100.2 1
135.0603 3389178 5
137.0762 6014956 9
138.0715 2429055.5 3
139.0391 3023035.2 4
147.0604 1228273.4 2
149.076 1309947.1 2
150.0714 1740142.8 2
151.0391 27636510 45
161.0599 1202926.1 1
161.0761 2323251.8 3
163.0918 11608529 19
164.087 2008961 3
175.0391 779697.9 1
175.0919 4231649.5 6
176.0997 4126075.8 6
177.0547 760735.8 1
178.1027 13844305 22
190.1027 2650957.2 4
192.1184 190117440 311
193.1262 14235775 23
208.1133 5677731.5 9
313.1235 9206335 15
330.15 609615616 999
//
