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MassBank Record: MSBNK-Eawag_Additional_Specs-ET060104

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)

ACCESSION: MSBNK-Eawag_Additional_Specs-ET060104
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, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
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
CH$LINK: COMPTOX DTXSID60904717

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$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$SPLASH: splash10-0a4i-0900000000-1c4b1e03f971575aab49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0293 C5H4F+ 1 83.0292 1.15
  89.0388 C7H5+ 1 89.0386 2.4
  91.0539 C7H7+ 1 91.0542 -3.37
  109.0446 C7H6F+ 1 109.0448 -1.6
  139.0351 C8H5F2+ 1 139.0354 -1.68
  147.0351 C8H4FN2+ 1 147.0353 -1.58
  147.0604 C10H8F+ 1 147.0605 -0.65
  159.0416 C8H6F3+ 1 159.0416 -0.26
  187.0732 C10H10F3+ 1 187.0729 1.7
  200.068 C10H9F3N+ 1 200.0682 -0.8
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  83.0293 41552.7 1
  89.0388 42334.4 1
  91.0539 41681.8 1
  109.0446 1126026.5 27
  139.0351 163569 3
  147.0351 56226.9 1
  147.0604 62575 1
  159.0416 40936716 999
  187.0732 114350.9 2
  200.068 47337.2 1
//

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