ACCESSION: MSBNK-Eawag-EQ033508
RECORD_TITLE: Norfluoxetine; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 335

CH$NAME: Norfluoxetine
CH$NAME: Norfluoxetin
CH$NAME: 3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₆F₃NO
CH$EXACT_MASS: 295.11840
CH$SMILES: NCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 8.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1255
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1257
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-014l-9200000000-2a90c866a2a01ea5fabe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.85
  65.0386 C5H5+ 1 65.0386 0.36
  75.0229 C6H3+ 1 75.0229 0.31
  91.0543 C7H7+ 1 91.0542 1.24
  95.0492 C6H7O+ 1 95.0491 0.2
  115.0543 C9H7+ 1 115.0542 0.38
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  51.023 76278.9 195
  65.0386 291738.6 749
  75.0229 250478.8 643
  91.0543 388859.2 999
  95.0492 122128.4 313
  115.0543 297147 763
//