MassBank Record: ET080605



 LID_251.1754_8.2; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET080605
RECORD_TITLE: LID_251.1754_8.2; 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 806

CH$NAME: LID_251.1754_8.2 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C14H22N2O2 CH$EXACT_MASS: 250.1681 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 8.1 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 251.1754 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$SPLASH: splash10-052r-9100000000-d4a888e053f1948a94c4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0024 C3HO+ 1 53.0022 3.75 53.0386 C4H5+ 1 53.0386 0.82 55.0542 C4H7+ 1 55.0542 0.06 57.0336 C3H5O+ 1 57.0335 1.21 57.0699 C4H9+ 1 57.0699 -0.29 58.0652 C3H8N+ 1 58.0651 0.42 59.0492 C3H7O+ 1 59.0491 0.83 67.0544 C5H7+ 1 67.0542 1.99 69.0699 C5H9+ 1 69.0699 -0.1 73.0285 C3H5O2+ 1 73.0284 1.02 79.0542 C6H7+ 1 79.0542 -0.34 81.0699 C6H9+ 1 81.0699 0.29 84.0807 C5H10N+ 1 84.0808 -0.31 86.0965 C5H12N+ 1 86.0964 0.63 87.0441 C4H7O2+ 1 87.0441 0.39 91.0542 C7H7+ 1 91.0542 0.04 93.0702 C7H9+ 1 93.0699 3.37 95.0492 C6H7O+ 1 95.0491 0.51 95.0857 C7H11+ 1 95.0855 2.24 97.0077 C8H+ 1 97.0073 4.37 105.0449 C6H5N2+ 1 105.0447 1.96 105.0698 C8H9+ 1 105.0699 -1.02 107.0854 C8H11+ 1 107.0855 -1.28 109.1015 C8H13+ 1 109.1012 3.24 119.0606 C7H7N2+ 1 119.0604 2.06 119.0858 C9H11+ 1 119.0855 2.63 120.0642 C2H8N4O2+ 1 120.0642 0.44 121.0282 C7H5O2+ 1 121.0284 -1.62 121.1015 C9H13+ 1 121.1012 2.75 135.1172 C10H15+ 1 135.1168 2.91 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 53.0024 846.3 10 53.0386 1277.8 16 55.0542 4777.3 59 57.0336 819.1 10 57.0699 1049.5 13 58.0652 10004.5 125 59.0492 32316.5 405 67.0544 6469.8 81 69.0699 2047.5 25 73.0285 1552.5 19 79.0542 4406.4 55 81.0699 4479.5 56 84.0807 1078.7 13 86.0965 79612.4 999 87.0441 1433.2 17 91.0542 5069 63 93.0702 3902.4 48 95.0492 4676 58 95.0857 6196.6 77 97.0077 1415.3 17 105.0449 1682.9 21 105.0698 3617.3 45 107.0854 1567.3 19 109.1015 1616.3 20 119.0606 1834.6 23 119.0858 3534.3 44 120.0642 3503 43 121.0282 1086.9 13 121.1015 3349 42 135.1172 1248.7 15 //