MassBank Record: ET100002



 NFL_296.1257_14.5; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET100002
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, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
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
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$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$SPLASH: splash10-0zg0-5900000000-a6b27f2345c200db07d6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 87.044 C4H7O2+ 1 87.0441 -0.53 101.0596 C5H9O2+ 2 101.0597 -0.85 105.0698 C8H9+ 1 105.0699 -0.83 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 87.044 28463.4 969 101.0596 29319.4 999 105.0698 16482 561 //