MassBank Record: AU150902

Home Search Record Index Data Privacy Imprint


Fluoxetine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU150902
RECORD_TITLE: Fluoxetine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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$FOCUSED_ION: BASE_PEAK 310.1411 MS$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$SPLASH: splash10-014i-0190000000-e9bcd2accdf5b7e40a88 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.069 C9H9+ 2 117.0699 -7.64 148.1094 C5H15F3O+ 2 148.107 16.7 149.115 C5H16F3O+ 2 149.1148 1.4 159.1158 C12H15+ 2 159.1168 -6.2 187.1104 C13H15O+ 1 187.1117 -7.07 195.1151 C15H15+ 2 195.1168 -8.84 196.1203 C15H16+ 1 196.1247 -22.08 205.102 C13H14FO+ 2 205.1023 -1.39 219.1148 C17H15+ 2 219.1168 -9.18 220.121 C17H16+ 2 220.1247 -16.55 223.1105 C16H15O+ 1 223.1117 -5.75 224.1151 C16H16O+ 1 224.1196 -20.01 232.1252 C15H17FO+ 1 232.1258 -2.74 247.1476 C14H18FN3+ 3 247.1479 -1.31 248.1494 C15H19FNO+ 1 248.1445 19.72 265.1577 C17H19N3+ 1 265.1573 1.21 310.1415 C17H19F3NO+ 1 310.1413 0.66 311.1443 C15H19F2N3O2+ 1 311.144 0.87 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 117.069 300 8 148.1094 1472 42 149.115 412 11 159.1158 1296 37 187.1104 812 23 195.1151 1064 30 196.1203 316 9 205.102 304 8 219.1148 1660 48 220.121 436 12 223.1105 3608 104 224.1151 844 24 232.1252 328 9 247.1476 2572 74 248.1494 368 10 265.1577 34332 999 310.1415 1644 47 311.1443 304 8 //