ACCESSION: MSBNK-UFZ-WANA003711C9CFPH
RECORD_TITLE: Paroxetine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Paroxetine
CH$NAME: 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H20FNO3
CH$EXACT_MASS: 329.14272172
CH$SMILES: FC1=CC=C(C=C1)C1CCNCC1COC1=CC2=C(OCO2)C=C1
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
827-88-3
CH$LINK: CHEBI
94410
CH$LINK: PUBCHEM
CID:4691
CH$LINK: INCHIKEY
AHOUBRCZNHFOSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4529
CH$LINK: COMPTOX
DTXSID101002856
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.665 min
MS$FOCUSED_ION: BASE_PEAK 455.2916
MS$FOCUSED_ION: PRECURSOR_M/Z 330.15
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28460548
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-007o-3903000000-344b61d3241d7e0898b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.24
57.0572 C3H7N+ 1 57.0573 -2.46
58.065 C3H8N+ 1 58.0651 -2.58
68.0494 C4H6N+ 1 68.0495 -1.44
70.0651 C4H8N+ 1 70.0651 -0.96
71.0729 C4H9N+ 1 71.073 -0.15
82.0652 C5H8N+ 1 82.0651 0.34
83.0729 C5H9N+ 1 83.073 -0.2
84.0809 C5H10N+ 1 84.0808 0.91
86.0601 C4H8NO+ 1 86.06 0.64
93.0336 C6H5O+ 1 93.0335 1.17
96.0809 C6H10N+ 1 96.0808 1.27
97.0887 C6H11N+ 1 97.0886 1.01
109.0284 C6H5O2+ 1 109.0284 -0.13
109.0449 C7H6F+ 1 109.0448 1.03
123.0442 C7H7O2+ 1 123.0441 1.24
123.0606 C8H8F+ 1 123.0605 1.02
135.0443 C8H7O2+ 1 135.0441 2.07
135.0606 C9H8F+ 1 135.0605 0.97
136.0684 C9H9F+ 1 136.0683 1.19
137.0763 C9H10F+ 1 137.0761 1.17
138.0714 C8H9FN+ 1 138.0714 0.52
139.0391 C7H7O3+ 1 139.039 1.29
147.0606 C10H8F+ 1 147.0605 1.05
148.0685 C10H9F+ 1 148.0683 1.24
149.0762 C10H10F+ 1 149.0761 0.41
150.0716 C9H9FN+ 1 150.0714 1.85
151.0392 C8H7O3+ 1 151.039 1.24
161.0601 C10H9O2+ 2 161.0597 2.16
161.0763 C11H10F+ 1 161.0761 1.05
163.092 C11H12F+ 1 163.0918 1.31
164.0871 C10H11FN+ 1 164.087 0.85
175.092 C12H12F+ 1 175.0918 1.5
176.0998 C12H13F+ 1 176.0996 1.41
177.0549 C10H9O3+ 1 177.0546 1.7
178.1029 C11H13FN+ 1 178.1027 1.34
190.103 C12H13FN+ 1 190.1027 1.69
192.1186 C12H15FN+ 1 192.1183 1.3
193.1263 C12H16FN+ 1 193.1261 0.75
208.1136 C12H15FNO+ 1 208.1132 1.71
234.1128 C13H16NO3+ 1 234.1125 1.45
313.1241 C19H18FO3+ 1 313.1234 2.09
330.1503 C19H21FNO3+ 1 330.15 0.99
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
56.0493 31452.4 23
57.0572 8639.7 6
58.065 6072.3 4
68.0494 30450.8 22
70.0651 744533.2 546
71.0729 5755.5 4
82.0652 9394.3 6
83.0729 5353.4 3
84.0809 17371.8 12
86.0601 13980 10
93.0336 4751.5 3
96.0809 9245.1 6
97.0887 42838.9 31
109.0284 6778 4
109.0449 69838.9 51
123.0442 92726.7 68
123.0606 128492.5 94
135.0443 5531.9 4
135.0606 45705.3 33
136.0684 16429.7 12
137.0763 29103.3 21
138.0714 12608.4 9
139.0391 29743.6 21
147.0606 14045.1 10
148.0685 4383.6 3
149.0762 13354.4 9
150.0716 20541.9 15
151.0392 207514 152
161.0601 3995.7 2
161.0763 31231.4 22
163.092 137106.6 100
164.0871 22855.3 16
175.092 14693.8 10
176.0998 50755.6 37
177.0549 4383.8 3
178.1029 123684.3 90
190.103 15573.6 11
192.1186 1360171 999
193.1263 76187.3 55
208.1136 17698.7 12
234.1128 3504.7 2
313.1241 15470.2 11
330.1503 1067837.9 784
//
