ACCESSION: MSBNK-Athens_Univ-AU152604
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1526
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: 329.1427217
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$LINK: CHEMSPIDER
4529
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.573 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 237.1021
MS$FOCUSED_ION: PRECURSOR_M/Z 330.15
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-01pc-0900000000-b4e011651c8fc256754f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.045 C7H6F+ 1 109.0448 1.37
115.0538 C9H7+ 2 115.0542 -3.59
116.0599 C9H8+ 1 116.0621 -18.37
121.0279 C7H5O2+ 2 121.0284 -4.24
121.0441 C8H6F+ 1 121.0448 -5.72
122.0513 C8H7F+ 1 122.0526 -10.56
123.0428 C7H7O2+ 2 123.0441 -10.35
123.0597 C8H8F+ 1 123.0605 -6.44
124.0638 C7[13]CH8F+ 1 124.0644 -4.89
128.0607 C10H8+ 2 128.0621 -10.72
129.0684 C10H9+ 2 129.0699 -11.56
130.0654 C9H8N+ 3 130.0651 2.12
133.0285 C8H5O2+ 2 133.0284 0.7
133.0441 C9H6F+ 1 133.0448 -5.24
134.0507 C9H7F+ 1 134.0526 -14.35
135.0596 C9H8F+ 1 135.0605 -6.3
136.0662 C9H9F+ 1 136.0683 -15.58
137.0223 C7H5O3+ 1 137.0233 -7.56
137.0727 C8[13]CH9F+ 1 137.0722 3.98
138.029 C7H6O3+ 1 138.0311 -15.32
138.0709 C8H9FN+ 3 138.0714 -3.19
139.0377 C7H7O3+ 1 139.039 -9.07
141.0685 C11H9+ 2 141.0699 -9.99
143.0849 C11H11+ 2 143.0855 -4.37
145.0629 C10H9O+ 2 145.0648 -13.22
146.0517 C10H7F+ 1 146.0526 -6.26
147.0591 C10H8F+ 1 147.0605 -9.11
148.0665 C10H9F+ 1 148.0683 -11.83
149.0745 C10H10F+ 1 149.0761 -10.67
150.0704 C9H9FN+ 3 150.0714 -6.04
151.038 C8H7O3+ 2 151.039 -6.48
152.0417 C7[13]CH7O3+ 1 152.0429 -7.46
153.0412 C7H7NO3+ 1 153.042 -5.55
155.0593 C7H9NO3+ 1 155.0577 10.13
160.0675 C11H9F+ 1 160.0683 -4.98
161.0746 C11H10F+ 1 161.0761 -9.05
162.0777 C10[13]CH10F+ 1 162.08 -14.34
163.0906 C11H12F+ 1 163.0918 -7.14
164.0883 C10H11FN+ 2 164.087 8.15
165.0908 C9[13]CH11FN+ 1 165.0909 -0.5
173.0505 C7H8FNO3+ 2 173.0483 12.99
175.0382 C10H7O3+ 2 175.039 -4.34
175.0915 C12H12F+ 1 175.0918 -1.33
176.0462 C10H8O3+ 3 176.0468 -3.28
176.0982 C12H13F+ 1 176.0996 -7.78
177.0536 C10H9O3+ 2 177.0546 -6
177.0932 C8H14FO3+ 3 177.0921 6.14
177.1018 C11[13]CH13F+ 1 177.1035 -9.67
178.1013 C11H13FN+ 3 178.1027 -7.46
179.105 C10[13]CH13FN+ 1 179.1066 -8.79
187.0756 C12H11O2+ 3 187.0754 1.41
189.0519 C11H9O3+ 1 189.0546 -14.41
190.1023 C12H13FN+ 3 190.1027 -1.68
192.1176 C12H15FN+ 3 192.1183 -3.89
193.1216 C11[13]CH15FN+ 1 193.1222 -3.08
194.1241 C10[13]C2H15FN+ 1 194.1256 -7.54
330.1498 C19H21FNO3+ 1 330.15 -0.48
331.155 C18[13]CH21FNO3+ 1 331.1539 3.4
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
109.045 676 16
115.0538 2056 50
116.0599 448 11
121.0279 668 16
121.0441 1008 24
122.0513 440 10
123.0428 2172 53
123.0597 15772 387
124.0638 1832 44
128.0607 864 21
129.0684 408 10
130.0654 736 18
133.0285 512 12
133.0441 4860 119
134.0507 1380 33
135.0596 38728 950
136.0662 12616 309
137.0223 460 11
137.0727 888 21
138.029 624 15
138.0709 1320 32
139.0377 1992 48
141.0685 596 14
143.0849 1628 39
145.0629 488 11
146.0517 3200 78
147.0591 9168 225
148.0665 7292 179
149.0745 5056 124
150.0704 6876 168
151.038 23496 576
152.0417 2568 63
153.0412 424 10
155.0593 584 14
160.0675 892 21
161.0746 14608 358
162.0777 1760 43
163.0906 26528 651
164.0883 5100 125
165.0908 668 16
173.0505 324 7
175.0382 688 16
175.0915 1812 44
176.0462 396 9
176.0982 1652 40
177.0536 428 10
177.0932 324 7
177.1018 324 7
178.1013 9156 224
179.105 1328 32
187.0756 324 7
189.0519 352 8
190.1023 1572 38
192.1176 40684 999
193.1216 7032 172
194.1241 416 10
330.1498 2436 59
331.155 692 16
//
