MassBank Record: ET060202



 FEN_246.1101_16.9; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET060202
RECORD_TITLE: FEN_246.1101_16.9; 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, 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 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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$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 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$SPLASH: splash10-00di-0390000000-08b9a3d1ce83aac638ca PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0444 C2H6NO+ 1 60.0444 0.66 83.0856 C6H11+ 1 83.0855 0.64 97.0649 C6H9O+ 1 97.0648 0.91 115.0754 C6H11O2+ 2 115.0754 0.56 135.0443 C8H7O2+ 2 135.0441 2.03 137.0397 C8H6FO+ 1 137.0397 -0.29 141.0006 C9FN+ 1 141.0009 -2.61 141.051 C8H7F2+ 1 141.051 -0.31 145.0649 C10H9O+ 1 145.0648 0.82 157.0456 C8H7F2O+ 2 157.0459 -2.47 158.0271 C9H3FN2+ 1 158.0275 -2.71 159.0417 C8H6F3+ 1 159.0416 0.5 160.1122 C11H14N+ 1 160.1121 0.59 163.0553 C10H8FO+ 1 163.0554 -0.43 164.0872 C10H11FN+ 1 164.087 1.44 165.0713 C10H10FO+ 1 165.071 1.94 167.0667 C10H9F2+ 1 167.0667 0.28 183.0619 C10H9F2O+ 1 183.0616 1.43 184.0933 C10H12F2N+ 1 184.0932 0.64 187.073 C10H10F3+ 1 187.0729 0.26 204.1012 C12H14NO2+ 1 204.1019 -3.36 206.0979 C12H13FNO+ 1 206.0976 1.75 224.1076 C12H15FNO2+ 1 224.1081 -2.56 226.1041 C12H14F2NO+ 1 226.1038 1.38 246.11 C12H15F3NO+ 1 246.11 -0.18 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 60.0444 136209 83 83.0856 1792.5 1 97.0649 2016 1 115.0754 6999.4 4 135.0443 7156.4 4 137.0397 14153 8 141.0006 6634.5 4 141.051 5955.7 3 145.0649 6265.7 3 157.0456 2076.3 1 158.0271 6914.1 4 159.0417 244284.7 149 160.1122 11887.6 7 163.0553 11084.8 6 164.0872 24880.6 15 165.0713 10736.6 6 167.0667 28861.6 17 183.0619 25018.5 15 184.0933 295172 181 187.073 82821.3 50 204.1012 93056.3 57 206.0979 3719.2 2 222.1126 1627584.25 999 224.1076 19801.2 12 226.1041 22430 13 236.1284 49934.10938 30 246.11 37308.9 22 //