ACCESSION: MSBNK-Eawag_Additional_Specs-ET060201
RECORD_TITLE: FEN_246.1101_16.9; 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: substance class known (Level 3)
COMMENT: INTERNAL_ID 602

CH$NAME: FEN_246.1101_16.9
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₂H₁₄F₃NO
CH$EXACT_MASS: 245.1027
CH$SMILES: N/A
CH$IUPAC: N/A

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 16.5 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$SPLASH: splash10-00di-0090000000-168712f8f285dbd0327b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 0.5
  158.0274 C9H3FN2+ 1 158.0275 -0.68
  159.0414 C8H6F3+ 1 159.0416 -1.45
  164.0872 C10H11FN+ 1 164.087 1.44
  183.062 C10H9F2O+ 1 183.0616 2.36
  184.0931 C10H12F2N+ 1 184.0932 -0.5
  187.0731 C10H10F3+ 1 187.0729 0.79
  204.1014 C12H14NO2+ 1 204.1019 -2.47
  224.1077 C12H15FNO2+ 1 224.1081 -1.89
  226.1035 C12H14F2NO+ 1 226.1038 -1.18
  246.1101 C12H15F3NO+ 1 246.11 0.18
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  60.0444 37047.9 16
  158.0274 9018.3 4
  159.0414 33113.7 14
  164.0872 5811.2 2
  183.062 2468 1
  184.0931 29637.6 13
  187.0731 33580.1 15
  204.1014 128940.6 58
  222.1126 2214589.5 999
  224.1077 24854.3 11
  226.1035 27308.4 12
  236.1283 67113.38281 30
  246.1101 370638.4 167
//