MassBank Record: ET160603



 PRI_275.1026_12.7; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET160603
RECORD_TITLE: PRI_275.1026_12.7; 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 1606

CH$NAME: PRI_275.1026_12.7 CH$NAME: 4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C14H14N2O4 CH$EXACT_MASS: 274.0954 CH$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$CHROMATOGRAPHY: RETENTION_TIME 12.4 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 275.1026 MS$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: splash10-004j-2910000000-74d1bdaee5c416bd0790 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 1.2 55.0543 C4H7+ 1 55.0542 0.42 57.0697 C4H9+ 1 57.0699 -2.92 59.0491 C3H7O+ 1 59.0491 0.15 73.0648 C4H9O+ 1 73.0648 -0.16 83.0491 C5H7O+ 1 83.0491 -0.38 98.06 C5H8NO+ 1 98.06 -0.31 101.0597 C5H9O2+ 1 101.0597 0.14 147.0553 C8H7N2O+ 1 147.0553 -0.13 148.0763 C9H10NO+ 1 148.0757 4.12 158.0602 C10H8NO+ 1 158.06 0.88 160.0393 C9H6NO2+ 1 160.0393 -0.03 161.0468 C9H7NO2+ 1 161.0471 -1.92 162.0552 C9H8NO2+ 1 162.055 1.64 174.0552 C10H8NO2+ 1 174.055 1.47 175.0503 C9H7N2O2+ 1 175.0502 0.32 176.0705 C10H10NO2+ 1 176.0706 -0.54 177.0657 C9H9N2O2+ 1 177.0659 -0.87 184.0755 C12H10NO+ 1 184.0757 -1.09 185.0471 C11H7NO2+ 1 185.0471 -0.05 186.0544 C11H8NO2+ 1 186.055 -3.04 188.0708 C11H10NO2+ 1 188.0706 1.09 201.1027 C12H13N2O+ 1 201.1022 2.49 202.0735 C11H10N2O2+ 1 202.0737 -0.79 203.0812 C11H11N2O2+ 1 203.0815 -1.69 211.0866 C13H11N2O+ 1 211.0866 0.1 212.0708 C13H10NO2+ 1 212.0706 0.97 214.0498 C12H8NO3+ 1 214.0499 -0.42 214.0733 C12H10N2O2+ 1 214.0737 -2 215.0813 C12H11N2O2+ 1 215.0815 -0.9 216.0656 C12H10NO3+ 1 216.0655 0.56 229.0972 C13H13N2O2+ 1 229.0972 0.03 242.0689 C13H10N2O3+ 1 242.0686 1.22 257.0919 C14H13N2O3+ 1 257.0921 -0.85 275.1028 C14H15N2O4+ 1 275.1026 0.46 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 53.0386 4699 6 55.0543 272670 348 57.0697 3198.3 4 59.0491 50570.1 64 73.0648 1808.1 2 83.0491 127310.3 162 98.06 31687.9 40 101.0597 206264 263 147.0553 411515.2 526 148.0763 1821.3 2 158.0602 1688 2 160.0393 8000.2 10 161.0468 2157.9 2 162.0552 5780.6 7 174.0552 8540.2 10 175.0503 781379 999 176.0705 37041.3 47 177.0657 1030.2 1 184.0755 1803.9 2 185.0471 1405.8 1 186.0544 6896.5 8 188.0708 4598.9 5 201.1027 1883.5 2 202.0735 12383.2 15 203.0812 21120.6 27 211.0866 4877 6 212.0708 6967.4 8 214.0498 4948.8 6 214.0733 6103.9 7 215.0813 6214.3 7 216.0656 8861.3 11 229.0972 46810.1 59 242.0689 33049 42 257.0919 20693.8 26 275.1028 30689.8 39 //