ACCESSION: MSBNK-Eawag-EQ033509
RECORD_TITLE: Norfluoxetine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0gdl-9100000000-c962014ce63f6ae6d46a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.05
  65.0386 C5H5+ 1 65.0386 0.82
  75.023 C6H3+ 1 75.0229 0.45
  77.0385 C6H5+ 1 77.0386 -1.51
  91.0543 C7H7+ 1 91.0542 0.59
  95.0493 C6H7O+ 1 95.0491 1.14
  115.0543 C9H7+ 1 115.0542 0.72
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0151 239728.2813 343
  51.023 504083.2 721
  63.0229 124364.7344 177
  65.0386 677089.6 969
  74.0151 285781.7813 409
  75.004 110298.2578 157
  75.023 689359.4 986
  77.0385 65478.7 93
  89.0386 86225.8125 123
  91.0543 698031.1 999
  95.0493 137760.4 197
  115.0543 412812.3 590
  152.0622 107507.6406 153
//