MassBank Record: ET060204



 FEN_246.1101_16.9; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET060204
RECORD_TITLE: FEN_246.1101_16.9; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-0a4i-1900000000-39e65a4548d686b0c460 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0387 C4H5+ 1 53.0386 1.57 55.0542 C4H7+ 1 55.0542 -0.85 57.0699 C4H9+ 1 57.0699 0.76 60.0444 C2H6NO+ 1 60.0444 0.83 66.015 CH2F2N+ 1 66.015 0.73 69.0699 C5H9+ 1 69.0699 0.77 70.0652 C4H8N+ 1 70.0651 1.49 77.0386 C6H5+ 1 77.0386 0.82 79.0541 C6H7+ 1 79.0542 -1.22 83.0855 C6H11+ 1 83.0855 0.16 91.0544 C7H7+ 1 91.0542 2.34 94.0652 C6H8N+ 1 94.0651 0.58 95.0491 C6H7O+ 1 95.0491 -0.43 103.0354 C5H5F2+ 1 103.0354 0.16 103.0543 C8H7+ 1 103.0542 0.71 105.045 C6H5N2+ 1 105.0447 2.62 106.0463 C4H6F2N+ 1 106.0463 0.55 109.0447 C7H6F+ 1 109.0448 -0.69 116.0622 C9H8+ 1 116.0621 1.02 117.0702 C9H9+ 1 117.0699 2.42 123.0605 C8H8F+ 1 123.0605 -0.04 127.0354 C7H5F2+ 1 127.0354 0.37 137.0398 C8H6FO+ 1 137.0397 0.37 139.0352 C8H5F2+ 1 139.0354 -1.17 141.0509 C8H7F2+ 1 141.051 -1.16 144.0808 C10H10N+ 1 144.0808 0.24 146.0521 C10H7F+ 1 146.0526 -3.97 147.0606 C10H8F+ 1 147.0605 0.99 149.0638 C9H8FN+ 1 149.0635 1.75 157.0462 C8H7F2O+ 1 157.0459 1.29 159.0417 C8H6F3+ 1 159.0416 0.81 160.1124 C11H14N+ 1 160.1121 1.96 164.0872 C10H11FN+ 1 164.087 1.07 167.0667 C10H9F2+ 1 167.0667 0.28 169.0694 C9H9F2N+ 1 169.0698 -1.93 182.0777 C10H10F2N+ 1 182.0776 0.59 183.0623 C10H9F2O+ 1 183.0616 3.84 183.0863 C10H11F2N+ 2 183.0854 4.71 184.0934 C10H12F2N+ 1 184.0932 0.75 187.0731 C10H10F3+ 1 187.0729 1.01 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 53.0387 1819.9 1 55.0542 2143.3 2 57.0699 1390.8 1 60.0444 197139.4 195 66.015 2273.7 2 69.0699 5060.5 5 70.0652 9378.4 9 77.0386 1223.5 1 79.0541 1167.8 1 83.0855 1159.9 1 91.0544 3961.1 3 94.0652 12860.9 12 95.0491 6854.5 6 103.0354 5051.2 5 103.0543 7497.3 7 105.045 3400 3 106.0463 7804.6 7 109.0447 11950.4 11 116.0622 3762.4 3 117.0702 5482.7 5 123.0605 6486.5 6 127.0354 130409.8 129 137.0398 21476.8 21 139.0352 2105.3 2 141.0509 24058.2 23 144.0808 19875.8 19 146.0521 1073.9 1 147.0606 26314.7 26 149.0638 5789.6 5 157.0462 4521.8 4 159.0417 1008476.2 999 160.1124 4141.8 4 164.0872 29539.3 29 167.0667 159114.7 157 169.0694 1873.2 1 182.0777 1023.5 1 183.0623 9909.4 9 183.0863 1302.7 1 184.0934 321993.6 318 187.0731 1182.1 1 //