ACCESSION: MSBNK-Eawag-EA033402
RECORD_TITLE: Fluoxetine; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 334

CH$NAME: Fluoxetine
CH$NAME: N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]-1-propanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₈F₃NO
CH$EXACT_MASS: 309.1340
CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 310.1427
MS$FOCUSED_ION: PRECURSOR_M/Z 310.1413
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-03di-0109000000-1531c1e1630dcb42b497
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  148.112 C10H14N+ 1 148.1121 -0.78
  310.1416 C17H19F3NO+ 1 310.1413 0.82
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  148.112 115318.4 123
  310.1416 929199.2 999
//