ACCESSION: MSBNK-Eawag_Additional_Specs-ET100004
RECORD_TITLE: NFL_296.1257_14.5; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1000

CH$NAME: NFL_296.1257_14.5
CH$NAME: N-demethylfluoxetine (Norfluoxetine)
CH$NAME: (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C₁₆H₁₆F₃NO
CH$EXACT_MASS: 295.1184
CH$SMILES: NCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
CH$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/t15-/m0/s1
CH$LINK: CAS 126924-38-7
CH$LINK: PUBCHEM CID:3058751
CH$LINK: INCHIKEY WIQRCHMSJFFONW-HNNXBMFYSA-N
CH$LINK: CHEMSPIDER 2319851
CH$LINK: COMPTOX DTXSID50891581

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 310.1409
MS$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 1.99.7

PK$SPLASH: splash10-0a4r-9600000000-0c51b31ab1d7496940e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0493 C3H7O+ 1 59.0491 2.35
  79.0542 C6H7+ 1 79.0542 -0.34
  87.044 C4H7O2+ 1 87.0441 -0.87
  91.054 C7H7+ 1 91.0542 -2.71
  101.0595 FH8N3O2+ 2 101.0595 0.24
  105.0697 C8H9+ 1 105.0699 -1.87
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.0493 3206.8 217
  79.0542 1858.5 126
  87.044 14709.7 999
  91.054 2652.2 180
  101.0595 3230.3 219
  105.0697 13633.1 925
//