ACCESSION: MSBNK-UFZ-UF407902
RECORD_TITLE: Paroxetine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4079
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$EXACT_MASS: 329.1427
CH$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$LINK: PUBCHEM
CID:4691
CH$LINK: INCHIKEY
AHOUBRCZNHFOSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4529
AC$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 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.605 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 330.1499
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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-00dr-3900000000-19b50fb7f73c53ae7c14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.4
82.0653 C5H8N+ 1 82.0651 1.7
83.073 C5H9N+ 1 83.073 0.79
84.0809 C5H10N+ 1 84.0808 1.44
93.0337 C6H5O+ 1 93.0335 1.8
96.0809 C6H10N+ 1 96.0808 0.92
103.0543 C8H7+ 1 103.0542 1.05
109.0285 C6H5O2+ 1 109.0284 1.05
109.0449 C7H6F+ 1 109.0448 0.53
115.0544 C9H7+ 1 115.0542 1.22
123.0443 C7H7O2+ 1 123.0441 2.02
123.0606 C8H8F+ 1 123.0605 1.24
133.0449 C9H6F+ 1 133.0448 1.02
135.0606 C9H8F+ 1 135.0605 1.18
136.0685 C9H9F+ 1 136.0683 1.58
143.0859 C11H11+ 1 143.0855 2.7
147.0607 C10H8F+ 1 147.0605 1.6
148.0685 C10H9F+ 1 148.0683 1.45
149.0765 C10H10F+ 1 149.0761 2.33
150.0717 C9H9FN+ 1 150.0714 2.4
151.0392 C8H7O3+ 1 151.039 1.65
161.0763 C11H10F+ 1 161.0761 1.11
163.092 C11H12F+ 1 163.0918 1.69
164.0876 C10H11FN+ 1 164.087 3.34
175.0917 C12H12F+ 1 175.0918 -0.33
178.1027 C11H13FN+ 1 178.1027 0.46
192.1186 C12H15FN+ 1 192.1183 1.55
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
70.0651 690262 999
82.0653 35627.2 51
83.073 6397.6 9
84.0809 7511.5 10
93.0337 24062.2 34
96.0809 8813.9 12
103.0543 92080.8 133
109.0285 45747.8 66
109.0449 370022.8 535
115.0544 48230.1 69
123.0443 17929.3 25
123.0606 218568 316
133.0449 44354.4 64
135.0606 535521.2 775
136.0685 82245.5 119
143.0859 6525.4 9
147.0607 61715.6 89
148.0685 69167.1 100
149.0765 24814.2 35
150.0717 36616.8 52
151.0392 92340 133
161.0763 80540.2 116
163.092 89118.8 128
164.0876 13458.5 19
175.0917 6094.6 8
178.1027 10763.9 15
192.1186 47021.8 68
//
