MassBank Record: AU150904

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Fluoxetine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: 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 //