MassBank Record: ET060101



 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: ET060101
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$SPLASH: splash10-0k9i-0920000000-241a39005e7d82de2cc9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 159.0415 C8H6F3+ 1 159.0416 -0.76 167.0663 C10H9F2+ 1 167.0667 -2.29 172.0496 C9H7F3+ 1 172.0494 1.13 187.0727 C10H10F3+ 1 187.0729 -1.29 204.0992 C10H13F3N+ 1 204.0995 -1.08 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 159.0415 16040365 894 167.0663 54835.9 3 172.0496 31811.1 1 187.0727 17906558 999 204.0992 9427557 525 //