ACCESSION: MSBNK-Athens_Univ-AU150904
RECORD_TITLE: Fluoxetine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1509
CH$NAME: Fluoxetine
CH$NAME: N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H18F3NO
CH$EXACT_MASS: 309.1340489
CH$SMILES: CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F
CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
CH$LINK: CAS
54910-89-3
CH$LINK: CHEBI
5118
CH$LINK: KEGG
D00326
CH$LINK: PUBCHEM
CID:3386
CH$LINK: INCHIKEY
RTHCYVBBDHJXIQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3269
CH$LINK: COMPTOX
DTXSID7023067
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 8.6 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$FOCUSED_ION: BASE_PEAK 310.1419
MS$FOCUSED_ION: PRECURSOR_M/Z 310.1413
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-014i-0790000000-5c42b9a9a2cd0c4114aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0533 C9H7+ 2 115.0542 -7.94
117.0696 C9H9+ 2 117.0699 -2.45
129.0686 C10H9+ 2 129.0699 -9.89
141.0706 C8H10FO+ 2 141.071 -2.76
145.0236 C7H4F3+ 1 145.026 -16.53
145.063 C10H9O+ 1 145.0648 -12.21
159.1177 C9H16FO+ 2 159.118 -1.45
165.0692 C13H9+ 2 165.0699 -4.05
167.0848 C13H11+ 2 167.0855 -4.42
194.0726 C14H10O+ 1 194.0726 0.12
195.1182 C12H16FO+ 2 195.118 1.27
203.084 C16H11+ 2 203.0855 -7.68
204.0926 C16H12+ 2 204.0934 -3.44
205.099 C16H13+ 2 205.1012 -10.85
217.1007 C17H13+ 2 217.1012 -2.39
218.1075 C17H14+ 2 218.109 -6.87
219.1156 C17H15+ 2 219.1168 -5.56
220.1197 C17H16+ 1 220.1247 -22.61
223.1102 C16H15O+ 1 223.1117 -7.04
236.1174 C17H16O+ 1 236.1196 -8.97
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
115.0533 736 419
117.0696 980 558
129.0686 780 444
141.0706 316 180
145.0236 308 175
145.063 360 205
159.1177 376 214
165.0692 344 196
167.0848 904 515
194.0726 584 333
195.1182 736 419
203.084 440 250
204.0926 1752 999
205.099 784 447
217.1007 600 342
218.1075 1360 775
219.1156 1648 939
220.1197 324 184
223.1102 752 428
236.1174 388 221
//
