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MassBank Record: MSBNK-Athens_Univ-AU150905

Fluoxetine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU150905
RECORD_TITLE: Fluoxetine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 310.1413
MS$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$SPLASH: splash10-0gb9-0960000000-88822d2fb3e7c0cdc0b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 2 115.0542 -4.57
  117.0694 C9H9+ 2 117.0699 -3.9
  128.0609 C10H8+ 2 128.0621 -9.33
  129.0702 C10H9+ 2 129.0699 2.58
  145.0261 C7H4F3+ 1 145.026 0.86
  152.0599 C12H8+ 2 152.0621 -14.02
  165.0687 C13H9+ 2 165.0699 -7.29
  166.0766 C13H10+ 2 166.0777 -6.77
  167.0847 C13H11+ 2 167.0855 -4.99
  178.0765 C14H10+ 2 178.0777 -6.81
  183.0582 C13H8F+ 2 183.0605 -12.19
  190.0776 C15H10+ 2 190.0777 -0.37
  191.0849 C15H11+ 2 191.0855 -3.4
  194.071 C14H10O+ 1 194.0726 -8.17
  202.0775 C16H10+ 2 202.0777 -0.95
  203.0848 C16H11+ 2 203.0855 -3.43
  204.0923 C16H12+ 2 204.0934 -5.28
  205.0979 C16H13+ 2 205.1012 -15.93
  217.1001 C17H13+ 2 217.1012 -4.78
  218.1078 C17H14+ 2 218.109 -5.62
  219.1152 C17H15+ 2 219.1168 -7.38
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  115.0537 740 358
  117.0694 1148 555
  128.0609 584 282
  129.0702 584 282
  145.0261 704 340
  152.0599 368 178
  165.0687 692 334
  166.0766 348 168
  167.0847 1168 565
  178.0765 544 263
  183.0582 332 160
  190.0776 372 180
  191.0849 340 164
  194.071 1388 671
  202.0775 724 350
  203.0848 1160 561
  204.0923 2064 999
  205.0979 544 263
  217.1001 948 458
  218.1078 840 406
  219.1152 380 183
//

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