ACCESSION: MSBNK-Eawag_Additional_Specs-ET060401
RECORD_TITLE: FEN_246.1101_16.1; LC-ESI-QFT; MS2; CE: 15; 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 Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 604

CH$NAME: FEN_246.1101_16.1
CH$NAME: N-desethyl-N-acetylfeniramine
CH$NAME: N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₂H₁₄F₃NO
CH$EXACT_MASS: 245.1027
CH$SMILES: CC(CC1=CC(=CC=C1)C(F)(F)F)NC(C)=O
CH$IUPAC: InChI=1S/C12H14F3NO/c1-8(16-9(2)17)6-10-4-3-5-11(7-10)12(13,14)15/h3-5,7-8H,6H2,1-2H3,(H,16,17)
CH$LINK: CAS 40552-64-5
CH$LINK: PUBCHEM CID:38514
CH$LINK: INCHIKEY ZVKARXLKNIBGIR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35298
CH$LINK: COMPTOX DTXSID30891589

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 15.8 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 246.11
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$SPLASH: splash10-052s-1940000000-a515d02f980838cad28d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 0.83
  60.0808 C3H10N+ 1 60.0808 0.07
  123.1162 C9H15+ 1 123.1168 -4.77
  141.0006 C9FN+ 1 141.0009 -2.4
  158.0272 C9H3FN2+ 1 158.0275 -2.01
  159.0416 C8H6F3+ 1 159.0416 0.18
  187.073 C10H10F3+ 1 187.0729 0.74
  246.1102 C12H15F3NO+ 1 246.11 0.75
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  60.0444 17595.5 180
  60.0808 1571.7 16
  123.1162 990.3 10
  141.0006 4683.9 48
  158.0272 14370 147
  159.0416 43520.4 447
  187.073 97124.8 999
  214.0897 13043.94434 134
  246.1102 75456.7 776
//