ACCESSION: MSBNK-Athens_Univ-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
//