MassBank Record: ET060306



 FEN_220.0944_12.9; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET060306
RECORD_TITLE: FEN_220.0944_12.9; LC-ESI-QFT; MS2; CE: 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 Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 603

CH$NAME: FEN_220.0944_12.9 CH$NAME: N-desethyl-N-hydroxylfeniramine CH$NAME: N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]hydroxylamine CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C10H12F3NO CH$EXACT_MASS: 219.0871 CH$SMILES: CC(CC1=CC(=CC=C1)C(F)(F)F)NO CH$IUPAC: InChI=1S/C10H12F3NO/c1-7(14-15)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7,14-15H,5H2,1H3 CH$LINK: PUBCHEM CID:12225835 CH$LINK: INCHIKEY WCJDAVUCGZTNMX-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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 12.8 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 220.0944 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$SPLASH: splash10-0a4i-0900000000-4c5c3f180a02b8f94d46 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0491 C3H7O+ 1 59.0491 -0.19 91.0543 C7H7+ 1 91.0542 0.59 109.0448 C7H6F+ 1 109.0448 0.14 130.0653 C9H8N+ 1 130.0651 1.34 139.0354 C8H5F2+ 1 139.0354 0.27 147.0352 C8H4FN2+ 1 147.0353 -0.36 159.0416 C8H6F3+ 1 159.0416 0.12 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 59.0491 1283.4 3 91.0543 1684.9 4 109.0448 243286.9 638 130.0653 1192.4 3 139.0354 26679.2 69 147.0352 19278.9 50 159.0416 380859.1 999 //