MassBank Record: ET080604



 LID_251.1754_8.2; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET080604
RECORD_TITLE: LID_251.1754_8.2; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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 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$SPLASH: splash10-000i-9100000000-abe8c2e93720712875f3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0384 C4H5+ 1 53.0386 -2.95 55.0542 C4H7+ 1 55.0542 -0.12 57.0336 C3H5O+ 1 57.0335 1.38 57.0698 C4H9+ 1 57.0699 -1.17 58.065 C3H8N+ 1 58.0651 -1.82 59.0492 C3H7O+ 1 59.0491 1.33 67.0543 C5H7+ 1 67.0542 0.65 69.0698 C5H9+ 1 69.0699 -0.53 73.0283 C3H5O2+ 1 73.0284 -1.72 79.0542 C6H7+ 1 79.0542 -0.84 81.0699 C6H9+ 1 81.0699 0.16 84.0809 C5H10N+ 1 84.0808 1.95 86.0965 C5H12N+ 1 86.0964 0.63 87.0439 C4H7O2+ 1 87.0441 -1.68 91.0543 C7H7+ 1 91.0542 0.48 93.0701 C7H9+ 1 93.0699 2.08 95.0491 C6H7O+ 1 95.0491 -0.85 95.0855 C7H11+ 1 95.0855 -0.6 105.0699 C8H9+ 1 105.0699 0.03 107.0855 C8H11+ 1 107.0855 -0.25 109.0651 C7H9O+ 1 109.0648 2.74 109.1012 C8H13+ 1 109.1012 -0.15 119.0607 C7H7N2+ 1 119.0604 2.56 119.0852 C9H11+ 1 119.0855 -2.91 120.0641 C2H8N4O2+ 1 120.0642 -0.89 121.029 C7H5O2+ 1 121.0284 4.83 121.1013 C9H13+ 1 121.1012 1.18 133.1017 C10H13+ 1 133.1012 4.16 135.1171 C10H15+ 1 135.1168 2.24 149.133 C11H17+ 1 149.1325 3.44 150.0551 C8H8NO2+ 1 150.055 0.7 152.0471 C8H8O3+ 1 152.0468 2.13 191.18 C14H23+ 1 191.1794 2.79 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 53.0384 1158.2 11 55.0542 3909 37 57.0336 4021.1 38 57.0698 5540.7 53 58.065 5249 50 59.0492 43771.6 419 67.0543 4050.2 38 69.0698 3905 37 73.0283 1720.9 16 79.0542 3859.1 37 81.0699 4582.8 43 84.0809 1967.5 18 86.0965 104157.7 999 87.0439 1090.1 10 91.0543 1382.9 13 93.0701 1718.2 16 95.0491 3765.2 36 95.0855 6487.8 62 105.0699 4501.7 43 107.0855 4969.6 47 109.0651 1058.6 10 109.1012 4382.2 42 119.0607 1484 14 119.0852 1473 14 120.0641 1917.6 18 121.029 1288 12 121.1013 3601.7 34 133.1017 918.6 8 135.1171 977.1 9 149.133 1096.8 10 150.0551 1569.6 15 152.0471 884.2 8 191.18 1428.8 13 //