ACCESSION: MSBNK-UFZ-WANA003713D9F1PH
RECORD_TITLE: Paroxetine; LC-ESI-ITFT; MS2; CE: 50%; 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 50 % (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: splash10-00dl-5900000000-792dec1d33ef749aabb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.78
57.0572 C3H7N+ 1 57.0573 -2.06
58.0649 C3H8N+ 1 58.0651 -3.56
68.0494 C4H6N+ 1 68.0495 -1.33
70.065 C4H8N+ 1 70.0651 -1.29
71.0728 C4H9N+ 1 71.073 -1.44
82.0652 C5H8N+ 1 82.0651 0.62
83.0729 C5H9N+ 1 83.073 -0.47
84.0808 C5H10N+ 1 84.0808 0.45
86.0601 C4H8NO+ 1 86.06 0.82
93.0336 C6H5O+ 1 93.0335 0.76
96.081 C6H10N+ 1 96.0808 2.06
97.0887 C6H11N+ 1 97.0886 0.53
109.0283 C6H5O2+ 1 109.0284 -0.83
109.0449 C7H6F+ 1 109.0448 0.89
123.0441 C7H7O2+ 1 123.0441 0.55
123.0605 C8H8F+ 1 123.0605 0.59
135.0606 C9H8F+ 1 135.0605 0.75
136.0684 C9H9F+ 1 136.0683 0.85
137.0761 C9H10F+ 1 137.0761 0.17
138.0713 C8H9FN+ 1 138.0714 -0.15
139.0391 C7H7O3+ 1 139.039 0.96
147.0606 C10H8F+ 1 147.0605 0.84
148.0685 C10H9F+ 1 148.0683 1.24
149.0763 C10H10F+ 1 149.0761 1.23
150.0716 C9H9FN+ 1 150.0714 1.34
150.0837 C10H11F+ 1 150.0839 -1.73
151.0391 C8H7O3+ 1 151.039 1.04
161.0762 C11H10F+ 1 161.0761 0.48
163.0919 C11H12F+ 1 163.0918 0.93
164.0873 C10H11FN+ 1 164.087 1.59
175.0924 C12H12F+ 1 175.0918 3.51
176.0997 C12H13F+ 1 176.0996 0.46
178.1028 C11H13FN+ 1 178.1027 0.83
190.1025 C12H13FN+ 1 190.1027 -0.88
192.1185 C12H15FN+ 1 192.1183 1.06
193.1265 C12H16FN+ 1 193.1261 1.78
208.1138 C12H15FNO+ 1 208.1132 2.88
330.1503 C19H21FNO3+ 1 330.15 0.8
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
56.0493 24690 49
57.0572 5129 10
58.0649 2452.8 4
68.0494 23209.2 46
70.065 497237.8 999
71.0728 4964.1 9
82.0652 8517.7 17
83.0729 3548.8 7
84.0808 9707.2 19
86.0601 4895.2 9
93.0336 3882.8 7
96.081 5296.6 10
97.0887 21966.8 44
109.0283 6383.1 12
109.0449 47848.2 96
123.0441 33059.5 66
123.0605 75242.2 151
135.0606 37432.3 75
136.0684 19706.6 39
137.0761 6467.7 12
138.0713 5889.8 11
139.0391 13839.9 27
147.0606 12651.4 25
148.0685 7256.8 14
149.0763 8316.6 16
150.0716 15747.7 31
150.0837 2503.8 5
151.0391 86625.1 174
161.0762 27113.8 54
163.0919 99630.8 200
164.0873 16070.7 32
175.0924 3810.5 7
176.0997 19980.5 40
178.1028 56060.6 112
190.1025 4259.2 8
192.1185 371071.2 745
193.1265 13522.3 27
208.1138 1801.3 3
330.1503 67372.4 135
//
