MassBank Record: AU150903



 Fluoxetine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU150903
RECORD_TITLE: Fluoxetine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 310.1409 MS$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$SPLASH: splash10-014i-0590000000-04b1d4265cb156217f40 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.053 C9H7+ 2 115.0542 -10.45 117.069 C9H9+ 2 117.0699 -7.28 129.0689 C10H9+ 2 129.0699 -7.19 143.0842 C11H11+ 2 143.0855 -9.43 145.0627 C10H9O+ 1 145.0648 -14.66 159.0797 C11H11O+ 1 159.0804 -4.61 159.1157 C12H15+ 2 159.1168 -7.17 167.0852 C13H11+ 2 167.0855 -2.11 187.1093 C13H15O+ 1 187.1117 -13.08 195.1156 C15H15+ 2 195.1168 -6.06 196.1197 C10H16N2O2+ 2 196.1206 -4.75 204.0917 C16H12+ 2 204.0934 -7.87 205.0996 C16H13+ 2 205.1012 -7.59 207.1164 C16H15+ 2 207.1168 -2.23 218.1091 C17H14+ 2 218.109 0.39 219.1161 C17H15+ 2 219.1168 -3.49 220.1197 C17H16+ 1 220.1247 -22.5 223.1112 C16H15O+ 1 223.1117 -2.26 224.1154 C16H16O+ 1 224.1196 -18.72 236.1193 C17H16O+ 2 236.1196 -1.15 247.148 C14H18FN3+ 3 247.1479 0.4 248.153 C14H19FN3+ 2 248.1558 -11.13 265.1574 C17H19N3+ 1 265.1573 0.2 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 115.053 304 86 117.069 804 228 129.0689 704 199 143.0842 364 103 145.0627 616 174 159.0797 428 121 159.1157 1452 412 167.0852 652 185 187.1093 532 150 195.1156 2868 813 196.1197 436 123 204.0917 620 175 205.0996 992 281 207.1164 588 166 218.1091 840 238 219.1161 3520 999 220.1197 512 145 223.1112 3268 927 224.1154 704 199 236.1193 344 97 247.148 860 244 248.153 332 94 265.1574 3052 866 //

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