ACCESSION: MSBNK-Athens_Univ-AU211201
RECORD_TITLE: Norfluoxetine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.02
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 2112

CH$NAME: Norfluoxetine
CH$NAME: 3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₆F₃NO
CH$EXACT_MASS: 295.1183988
CH$SMILES: c1ccc(cc1)C(CCN)Oc2ccc(cc2)C(F)(F)F
CH$IUPAC: InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2
CH$LINK: CAS 56161-73-0
CH$LINK: PUBCHEM CID:4541
CH$LINK: INCHIKEY WIQRCHMSJFFONW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4382
CH$LINK: COMPTOX DTXSID80866540

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 8.7 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$FOCUSED_ION: BASE_PEAK 296.1251
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1257
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$SPLASH: splash10-001i-0930000000-12529dbdb377b88c4733
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0952 C9H12N+ 2 134.0964 -9.09
  135.0988 C4H14F3O+ 2 135.0991 -2.47
  203.0909 C10H12F3N+ 2 203.0916 -3.48
  296.1254 C16H17F3NO+ 1 296.1257 -0.87
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  134.0952 6948 999
  135.0988 1144 164
  203.0909 308 44
  296.1254 2484 357
//