MassBank Record: ET060404



 FEN_246.1101_16.1; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET060404
RECORD_TITLE: FEN_246.1101_16.1; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-0a4i-1900000000-48a17131bca596199ae7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -0.88 55.0542 C4H7+ 1 55.0542 -1.21 57.0699 C4H9+ 1 57.0699 0.58 60.0444 C2H6NO+ 1 60.0444 0.5 60.0808 C3H10N+ 1 60.0808 -0.1 70.0654 C4H8N+ 1 70.0651 4.2 88.0757 C4H10NO+ 1 88.0757 0.56 91.054 C7H7+ 1 91.0542 -2.38 95.0491 C6H7O+ 1 95.0491 -0.12 95.086 C7H11+ 1 95.0855 4.66 105.045 C6H5N2+ 1 105.0447 2.62 109.045 C7H6F+ 1 109.0448 1.79 109.1015 C8H13+ 1 109.1012 2.6 123.117 C9H15+ 1 123.1168 1.32 141.0007 C9FN+ 1 141.0009 -1.83 159.0418 C8H6F3+ 1 159.0416 0.87 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 53.0385 4860.6 24 55.0542 1449.8 7 57.0699 1616.4 8 60.0444 11679.4 59 60.0808 1172.4 6 70.0654 1178.4 6 88.0757 933.7 4 91.054 967.4 4 95.0491 10782 55 95.086 1104.8 5 105.045 6529 33 109.045 3503.8 17 109.1015 1577 8 123.117 815.9 4 141.0007 1861.1 9 159.0418 194907.8 999 //