MassBank Record: ET160605



 PRI_275.1026_12.7; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET160605
RECORD_TITLE: PRI_275.1026_12.7; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 12.4 min AC$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: splash10-0002-3900000000-a833759b55bf958959ff PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 0.63 55.0543 C4H7+ 1 55.0542 0.42 59.0491 C3H7O+ 1 59.0491 0.15 70.0651 C4H8N+ 1 70.0651 0.06 73.0647 C4H9O+ 1 73.0648 -1.52 78.034 C5H4N+ 1 78.0338 1.59 79.0416 C5H5N+ 1 79.0417 -1.27 80.0494 C5H6N+ 1 80.0495 -0.32 83.0491 C5H7O+ 1 83.0491 -0.38 91.0543 C7H7+ 1 91.0542 0.37 92.0496 C6H6N+ 1 92.0495 0.92 96.0442 C5H6NO+ 1 96.0444 -1.98 98.0601 C5H8NO+ 1 98.06 1.02 101.0598 C5H9O2+ 1 101.0597 1.13 104.0494 C7H6N+ 1 104.0495 -0.44 105.045 C6H5N2+ 1 105.0447 2.34 106.0286 C6H4NO+ 1 106.0287 -0.94 110.06 C6H8NO+ 1 110.06 -0.18 111.0314 C5H5NO2+ 1 111.0315 -0.45 119.0604 C7H7N2+ 1 119.0604 0.46 120.0446 C7H6NO+ 1 120.0444 1.5 129.0448 C8H5N2+ 1 129.0447 0.58 130.0285 C8H4NO+ 1 130.0287 -1.69 130.0653 C9H8N+ 1 130.0651 1.19 132.0445 C8H6NO+ 1 132.0444 0.6 146.0599 C9H8NO+ 1 146.06 -0.89 147.0553 C8H7N2O+ 1 147.0553 0.01 148.0758 C9H10NO+ 1 148.0757 1.01 158.0604 C10H8NO+ 1 158.06 2.53 160.0393 C9H6NO2+ 1 160.0393 -0.22 161.0474 C9H7NO2+ 1 161.0471 1.99 162.0546 C9H8NO2+ 1 162.055 -2.5 174.0547 C10H8NO2+ 1 174.055 -1.52 175.0503 C9H7N2O2+ 1 175.0502 0.32 176.0711 C10H10NO2+ 1 176.0706 2.64 184.0756 C12H10NO+ 1 184.0757 -0.6 186.0541 C11H8NO2+ 1 186.055 -4.76 187.0496 C10H7N2O2+ 1 187.0502 -3.01 202.0742 C11H10N2O2+ 1 202.0737 2.63 203.0813 C11H11N2O2+ 1 203.0815 -0.96 213.0657 C12H9N2O2+ 1 213.0659 -0.58 214.0735 C12H10N2O2+ 1 214.0737 -1.07 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 53.0386 8782.3 9 55.0543 329594.7 359 59.0491 73986.3 80 70.0651 1365.8 1 73.0647 1421.9 1 78.034 1289.8 1 79.0416 13436.8 14 80.0494 8042.4 8 83.0491 36352.4 39 91.0543 1319.6 1 92.0496 4427.2 4 96.0442 1929.2 2 98.0601 6176.9 6 101.0598 14247.5 15 104.0494 4440.1 4 105.045 9989.6 10 106.0286 6251.7 6 110.06 4525.5 4 111.0314 14033.4 15 119.0604 15926.2 17 120.0446 2085.7 2 129.0448 17716 19 130.0285 6708.5 7 130.0653 4333.1 4 132.0445 6883.4 7 146.0599 1628.2 1 147.0553 915999.4 999 148.0758 3970 4 158.0604 3950.7 4 160.0393 1893.3 2 161.0474 1723.5 1 162.0546 1453 1 174.0547 7065.4 7 175.0503 51224.6 55 176.0711 9874.1 10 184.0756 1593.8 1 186.0541 7859.3 8 187.0496 9625.9 10 202.0742 1453 1 203.0813 993.2 1 213.0657 14321 15 214.0735 2045.2 2 //