ACCESSION: MSBNK-Eawag_Additional_Specs-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, 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 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
CH$LINK: COMPTOX DTXSID70891588

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 12.8 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
//