ACCESSION: MSBNK-Athens_Univ-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
//