MassBank Record: ET060206



 FEN_246.1101_16.9; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET060206
RECORD_TITLE: FEN_246.1101_16.9; LC-ESI-QFT; MS2; CE: 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, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$SPLASH: splash10-0a4i-0900000000-10650f3d8bfdd09d2677 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0387 C4H5+ 1 53.0386 2.14 55.0543 C4H7+ 1 55.0542 0.42 60.0444 C2H6NO+ 1 60.0444 0.83 66.015 CH2F2N+ 1 66.015 0.88 67.0542 C5H7+ 1 67.0542 -1.14 69.07 C5H9+ 1 69.0699 1.06 70.0652 C4H8N+ 1 70.0651 1.2 77.0385 C6H5+ 1 77.0386 -1.25 79.0546 C6H7+ 1 79.0542 4.47 81.0699 C6H9+ 1 81.0699 -0.21 83.0291 C5H4F+ 1 83.0292 -0.66 91.0543 C7H7+ 1 91.0542 1.03 93.0701 C7H9+ 1 93.0699 2.94 94.0652 C6H8N+ 1 94.0651 1 95.0492 C6H7O+ 1 95.0491 0.83 103.0355 C5H5F2+ 1 103.0354 0.75 103.054 C8H7+ 1 103.0542 -2.68 105.0448 C6H5N2+ 1 105.0447 0.91 109.0449 C7H6F+ 1 109.0448 0.69 115.0544 C9H7+ 1 115.0542 1.51 116.062 C9H8+ 1 116.0621 -0.1 117.0699 C9H9+ 1 117.0699 -0.06 123.0604 C8H8F+ 1 123.0605 -0.45 127.0354 C7H5F2+ 1 127.0354 0.37 137.0398 C8H6FO+ 1 137.0397 0.51 139.0354 C8H5F2+ 1 139.0354 0.05 141.0512 C8H7F2+ 1 141.051 0.97 144.0806 C10H10N+ 1 144.0808 -1.15 146.0528 C10H7F+ 1 146.0526 0.82 147.0355 C8H4FN2+ 1 147.0353 1.21 147.0605 C10H8F+ 1 147.0605 0.1 149.064 C9H8FN+ 2 149.0635 3.09 152.0435 C9H6F2+ 1 152.0432 2.05 155.0603 C10H7N2+ 1 155.0604 -0.74 159.0417 C8H6F3+ 1 159.0416 0.81 164.0873 C10H11FN+ 1 164.087 1.8 165.0508 C10H7F2+ 1 165.051 -1.23 167.0668 C10H9F2+ 1 167.0667 0.46 173.0508 C10H6FN2+ 1 173.051 -0.88 184.0929 C10H12F2N+ 1 184.0932 -1.91 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 53.0387 3686.9 5 55.0543 4873.1 6 60.0444 91518.7 128 66.015 2204.8 3 67.0542 2004 2 69.07 4208.1 5 70.0652 10794.5 15 77.0385 1067.5 1 79.0546 1014.9 1 81.0699 1652.6 2 83.0291 6574.9 9 91.0543 15977.7 22 93.0701 1080.3 1 94.0652 5330.5 7 95.0492 5091.7 7 103.0355 5413.6 7 103.054 8111.4 11 105.0448 3761.6 5 109.0449 401472.1 561 115.0544 13207.5 18 116.062 19066.8 26 117.0699 11202.3 15 123.0604 1864.8 2 127.0354 78256.8 109 137.0398 11906.1 16 139.0354 47000.7 65 141.0512 15122.9 21 144.0806 7793.5 10 146.0528 25230.5 35 147.0355 34247 47 147.0605 27937 39 149.064 3798.2 5 152.0435 3803.6 5 155.0603 15548.2 21 159.0417 713961.1 999 164.0873 2228.2 3 165.0508 1453.2 2 167.0668 30624.6 42 173.0508 1749.3 2 184.0929 5897.1 8 //