MassBank Record: ET060105



 FEN_204.0996_12.2; 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: ET060105
RECORD_TITLE: FEN_204.0996_12.2; 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 Transformation product with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 601

CH$NAME: FEN_204.0996_12.2 CH$NAME: N-desethylfeniramine (Norfenfluramine) CH$NAME: 1-[3-(trifluoromethyl)phenyl]propan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C10H12F3N CH$EXACT_MASS: 203.0922 CH$SMILES: CC(N)CC1=CC=CC(=C1)C(F)(F)F CH$IUPAC: InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3 CH$LINK: CAS 673-18-7 CH$LINK: PUBCHEM CID:15897 CH$LINK: INCHIKEY MLBHFBKZUPLWBD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 15108
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 12.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 204.0994 MS$FOCUSED_ION: PRECURSOR_M/Z 204.0995 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$SPLASH: splash10-0a4i-0900000000-f16c6e4d1f06b4b16299 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.0291 C5H4F+ 1 83.0292 -0.18 89.0385 C7H5+ 1 89.0386 -0.97 90.0462 C7H6+ 1 90.0464 -2.02 109.0446 C7H6F+ 1 109.0448 -1.6 139.0351 C8H5F2+ 1 139.0354 -1.89 147.0351 C8H4FN2+ 1 147.0353 -1.58 147.0605 C10H8F+ 1 147.0605 0.17 158.0335 C8H5F3+ 1 158.0338 -1.75 159.0416 C8H6F3+ 1 159.0416 -0.26 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 83.0291 72900.3 2 89.0385 56927.7 1 90.0462 67583.4 1 109.0446 5493582 161 139.0351 754464 22 147.0351 302725.9 8 147.0605 62342.8 1 158.0335 34448.4 1 159.0416 33991768 999 //