MassBank Record: ET060302



 FEN_220.0944_12.9; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET060302
RECORD_TITLE: FEN_220.0944_12.9; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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$SPLASH: splash10-0a4r-0900000000-7a8a84ce5d7ad62cb1eb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0491 C3H7O+ 1 59.0491 -1.21 101.0597 C5H9O2+ 2 101.0597 -0.16 159.0417 C8H6F3+ 1 159.0416 0.37 167.0669 C10H9F2+ 1 167.0667 1.54 182.0768 C10H10F2N+ 1 182.0776 -4.08 187.0729 C10H10F3+ 1 187.0729 0.15 200.0874 C10H12F2NO+ 1 200.0881 -3.83 220.0947 C10H13F3NO+ 1 220.0944 1.48 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 59.0491 1783.5 3 101.0597 3908.7 8 159.0417 467453.1 999 167.0669 1143.2 2 182.0768 1612.8 3 187.0729 255088.6 545 200.0874 913.7 1 220.0947 31985.5 68 //