MassBank Record: ET080603



 LID_251.1754_8.2; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET080603
RECORD_TITLE: LID_251.1754_8.2; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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$SPLASH: splash10-052r-9100000000-7cb361f7eca288d30159 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0543 C4H7+ 1 55.0542 2.24 57.0335 C3H5O+ 1 57.0335 0.15 57.0698 C4H9+ 1 57.0699 -1.17 58.0652 C3H8N+ 1 58.0651 0.59 59.0492 C3H7O+ 1 59.0491 1.33 67.0542 C5H7+ 1 67.0542 -0.4 69.0701 C5H9+ 1 69.0699 3.09 73.0284 C3H5O2+ 1 73.0284 -0.35 79.0544 C6H7+ 1 79.0542 2.7 81.07 C6H9+ 1 81.0699 1.03 84.0809 C5H10N+ 1 84.0808 1.72 86.0965 C5H12N+ 1 86.0964 0.63 87.0442 C4H7O2+ 1 87.0441 1.43 93.0698 C7H9+ 1 93.0699 -0.39 95.0495 C6H7O+ 1 95.0491 3.67 95.0856 C7H11+ 1 95.0855 0.45 101.06 C5H9O2+ 1 101.0597 2.91 107.0859 C8H11+ 1 107.0855 3.39 109.0645 C7H9O+ 1 109.0648 -2.21 109.1013 C8H13+ 1 109.1012 1.5 121.0288 C7H5O2+ 1 121.0284 3.26 121.1012 C9H13+ 1 121.1012 0.6 123.0802 C8H11O+ 1 123.0804 -1.64 135.1171 C10H15+ 1 135.1168 2.17 145.101 C11H13+ 1 145.1012 -1.36 149.133 C11H17+ 1 149.1325 3.31 150.0551 C8H8NO2+ 1 150.055 1.23 152.047 C8H8O3+ 1 152.0468 1.15 191.1799 C14H23+ 1 191.1794 2.37 233.1655 C14H21N2O+ 1 233.1648 2.7 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 55.0543 1565.7 14 57.0335 3591.1 33 57.0698 3631 33 58.0652 850.4 7 59.0492 62820.4 585 67.0542 1829.4 17 69.0701 1553.8 14 73.0284 3507.9 32 79.0544 956.4 8 81.07 3671.3 34 84.0809 5845.7 54 86.0965 107144.5 999 87.0442 1433 13 93.0698 1084.7 10 95.0495 1306.7 12 95.0856 6466.3 60 101.06 1092.7 10 107.0859 1914 17 109.0645 1227.1 11 109.1013 3954.9 36 121.0288 1268.8 11 121.1012 4649.6 43 123.0802 1708.4 15 135.1171 1207.2 11 145.101 1272.9 11 149.133 865.3 8 150.0551 7416 69 152.047 1555.6 14 191.1799 9771 91 233.1655 4783 44 //