MassBank Record: ET060205



 FEN_246.1101_16.9; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET060205
RECORD_TITLE: FEN_246.1101_16.9; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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$SPLASH: splash10-0a4i-1900000000-31a9c1953db104870159 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 0.25 55.0542 C4H7+ 1 55.0542 -1.21 60.0444 C2H6NO+ 1 60.0444 0.66 66.015 CH2F2N+ 1 66.015 0.27 67.0543 C5H7+ 1 67.0542 1.69 69.0699 C5H9+ 1 69.0699 0.63 70.0651 C4H8N+ 1 70.0651 0.06 79.0542 C6H7+ 1 79.0542 -0.34 81.0698 C6H9+ 1 81.0699 -0.7 83.0293 C5H4F+ 1 83.0292 1.87 91.054 C7H7+ 1 91.0542 -2.71 93.0701 C7H9+ 1 93.0699 2.61 94.0652 C6H8N+ 1 94.0651 0.68 95.0491 C6H7O+ 1 95.0491 -0.43 103.0356 C5H5F2+ 1 103.0354 2.3 103.0543 C8H7+ 1 103.0542 0.61 105.0444 C6H5N2+ 1 105.0447 -2.9 106.0464 C4H6F2N+ 1 106.0463 1.4 109.0449 C7H6F+ 1 109.0448 0.6 115.0542 C9H7+ 1 115.0542 0.03 116.0619 C9H8+ 1 116.0621 -1.13 117.07 C9H9+ 1 117.0699 0.63 123.0606 C8H8F+ 1 123.0605 0.94 127.0354 C7H5F2+ 1 127.0354 0.29 137.0398 C8H6FO+ 1 137.0397 0.37 139.0354 C8H5F2+ 1 139.0354 -0.02 141.0511 C8H7F2+ 1 141.051 0.26 144.0809 C10H10N+ 1 144.0808 1 145.0648 C10H9O+ 1 145.0648 0.2 146.0525 C10H7F+ 1 146.0526 -0.82 147.0351 C8H4FN2+ 1 147.0353 -1.72 147.0605 C10H8F+ 1 147.0605 0.1 149.0638 C9H8FN+ 1 149.0635 1.62 152.0436 C9H6F2+ 1 152.0432 2.45 155.0597 C10H7N2+ 1 155.0604 -4.54 157.0462 C8H7F2O+ 1 157.0459 1.73 159.0417 C8H6F3+ 1 159.0416 0.68 164.0871 C10H11FN+ 1 164.087 0.77 165.0511 C10H7F2+ 1 165.051 0.65 167.0667 C10H9F2+ 1 167.0667 0.34 169.0699 C9H9F2N+ 1 169.0698 0.55 173.0506 C10H6FN2+ 1 173.051 -1.75 182.078 C10H10F2N+ 2 182.0776 2.13 183.0849 C10H11F2N+ 1 183.0854 -2.88 184.0933 C10H12F2N+ 1 184.0932 0.42 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 53.0386 1944.9 1 55.0542 4701.4 4 60.0444 150892.7 144 66.015 4235.7 4 67.0543 1192.7 1 69.0699 3477.9 3 70.0651 14594.7 13 79.0542 1729.6 1 81.0698 1442.1 1 83.0293 1113.1 1 91.054 7955.2 7 93.0701 1431.3 1 94.0652 10426.3 9 95.0491 4380.1 4 103.0356 9783.7 9 103.0543 9867.3 9 105.0444 5162.7 4 106.0464 5275.1 5 109.0449 123663.7 118 115.0542 5255.8 5 116.0619 11717.5 11 117.07 11995.7 11 123.0606 6639 6 127.0354 113517.7 108 137.0398 14721.5 14 139.0354 15975.9 15 141.0511 26738.4 25 144.0809 20492.3 19 145.0648 7339.7 7 146.0525 13762.9 13 147.0351 6699.4 6 147.0605 37924.7 36 149.0638 5373.3 5 152.0436 4781.1 4 155.0597 12143.6 11 157.0462 1710.4 1 159.0417 1042203.8 999 164.0871 17583.4 16 165.0511 2094.4 2 167.0667 98071.2 94 169.0699 4573.4 4 173.0506 1625.2 1 182.078 1236.4 1 183.0849 1565.5 1 184.0933 57397.2 55 //