ACCESSION: MSBNK-UFZ-UF407901
RECORD_TITLE: Paroxetine; LC-ESI-ITFT; MS2; CE: 55; 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 55 (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: splash10-00dl-2900000000-b3a22edccb35ebd498b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.83
82.0652 C5H8N+ 1 82.0651 0.58
83.073 C5H9N+ 1 83.073 0.05
84.0809 C5H10N+ 1 84.0808 1.98
93.0336 C6H5O+ 1 93.0335 1.55
96.0809 C6H10N+ 1 96.0808 1.08
103.0545 C8H7+ 1 103.0542 2.3
109.0285 C6H5O2+ 1 109.0284 0.84
109.0449 C7H6F+ 1 109.0448 0.6
123.0442 C7H7O2+ 1 123.0441 1.33
123.0606 C8H8F+ 1 123.0605 0.87
135.0606 C9H8F+ 1 135.0605 1.18
136.0685 C9H9F+ 1 136.0683 1.47
137.0756 C9H10F+ 1 137.0761 -3.36
138.0716 C8H9FN+ 1 138.0714 1.73
139.0392 C7H7O3+ 1 139.039 1.92
143.0854 C11H11+ 1 143.0855 -1.03
147.0607 C10H8F+ 1 147.0605 1.6
148.0686 C10H9F+ 1 148.0683 2.17
149.0763 C10H10F+ 1 149.0761 1.41
150.0715 C9H9FN+ 1 150.0714 0.67
151.0391 C8H7O3+ 1 151.039 1.14
161.0597 C10H9O2+ 1 161.0597 -0.24
161.0764 C11H10F+ 1 161.0761 1.68
163.0919 C11H12F+ 1 163.0918 1.13
164.0874 C10H11FN+ 1 164.087 2.41
176.1001 C12H13F+ 1 176.0996 2.68
178.1029 C11H13FN+ 1 178.1027 1.41
190.1028 C12H13FN+ 1 190.1027 0.74
192.1185 C12H15FN+ 1 192.1183 1.15
193.1259 C12H16FN+ 1 193.1261 -0.93
330.1508 C19H21FNO3+ 1 330.15 2.46
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
70.0651 1058541.2 999
82.0652 38415.1 36
83.073 9763.2 9
84.0809 24662 23
93.0336 26294.9 24
96.0809 19373.6 18
103.0545 15465.1 14
109.0285 39196.7 36
109.0449 265670.6 250
123.0442 85674 80
123.0606 345383.6 325
135.0606 282677.3 266
136.0685 131258.9 123
137.0756 10784.2 10
138.0716 13690.6 12
139.0392 35184.6 33
143.0854 7821.7 7
147.0607 71630.4 67
148.0686 49332.2 46
149.0763 55307.5 52
150.0715 70159.1 66
151.0391 327374.8 308
161.0597 9407.2 8
161.0764 130251.9 122
163.0919 460229.2 434
164.0874 51189 48
176.1001 35449.2 33
178.1029 150387 141
190.1028 14849.7 14
192.1185 875285.3 826
193.1259 18403 17
330.1508 105361.7 99
//
