MassBank Record: ET060405



 FEN_246.1101_16.1; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET060405
RECORD_TITLE: FEN_246.1101_16.1; LC-ESI-QFT; MS2; CE: 75; 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 Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 604

CH$NAME: FEN_246.1101_16.1 CH$NAME: N-desethyl-N-acetylfeniramine CH$NAME: N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C12H14F3NO CH$EXACT_MASS: 245.1027 CH$SMILES: CC(CC1=CC(=CC=C1)C(F)(F)F)NC(C)=O CH$IUPAC: InChI=1S/C12H14F3NO/c1-8(16-9(2)17)6-10-4-3-5-11(7-10)12(13,14)15/h3-5,7-8H,6H2,1-2H3,(H,16,17) CH$LINK: CAS 40552-64-5 CH$LINK: PUBCHEM CID:38514 CH$LINK: INCHIKEY ZVKARXLKNIBGIR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 35298
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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 15.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 246.11 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$SPLASH: splash10-0a4i-1900000000-b39fe435c898d281fac2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0229 C4H3+ 1 51.0229 -0.13 53.0385 C4H5+ 1 53.0386 -1.44 55.0542 C4H7+ 1 55.0542 0.06 57.0698 C4H9+ 1 57.0699 -1.34 60.0444 C2H6NO+ 1 60.0444 1 60.0805 C3H10N+ 1 60.0808 -3.92 67.0542 C5H7+ 1 67.0542 -0.25 70.0651 C4H8N+ 1 70.0651 -0.22 77.0385 C6H5+ 1 77.0386 -1.12 81.0699 C6H9+ 1 81.0699 0.41 95.0492 C6H7O+ 1 95.0491 0.3 105.0448 C6H5N2+ 1 105.0447 1.19 109.0448 C7H6F+ 1 109.0448 0.32 139.0352 C8H5F2+ 1 139.0354 -0.96 147.0352 C8H4FN2+ 1 147.0353 -0.43 159.0417 C8H6F3+ 1 159.0416 0.68 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 51.0229 885.8 5 53.0385 4078.7 23 55.0542 1840.5 10 57.0698 982.5 5 60.0444 9832.8 56 60.0805 1508.3 8 67.0542 901.8 5 70.0651 1318.9 7 77.0385 1134 6 81.0699 3072 17 95.0492 11929.5 68 105.0448 7610.7 43 109.0448 27425.4 156 139.0352 1936.2 11 147.0352 1515.4 8 159.0417 175079.4 999 //