MassBank Record: ET160602



 PRI_275.1026_12.7; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET160602
RECORD_TITLE: PRI_275.1026_12.7; LC-ESI-QFT; MS2; CE: 30; 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 30 (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: splash10-004i-1890000000-50c048e4eade49ba7256 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0543 C4H7+ 1 55.0542 0.42 59.0492 C3H7O+ 1 59.0491 1.16 83.0491 C5H7O+ 1 83.0491 -0.74 98.0601 C5H8NO+ 1 98.06 0.71 101.0597 C5H9O2+ 1 101.0597 0.24 147.0552 C8H7N2O+ 1 147.0553 -0.88 160.0396 C9H6NO2+ 1 160.0393 2.16 162.0555 C9H8NO2+ 1 162.055 3.24 174.0551 C10H8NO2+ 1 174.055 0.6 175.0503 C9H7N2O2+ 1 175.0502 0.38 176.0706 C10H10NO2+ 1 176.0706 -0.03 177.0664 C9H9N2O2+ 1 177.0659 2.97 202.0729 C11H10N2O2+ 1 202.0737 -3.85 203.0815 C11H11N2O2+ 1 203.0815 0.03 212.0714 C13H10NO2+ 1 212.0706 3.84 214.0502 C12H8NO3+ 1 214.0499 1.31 215.0815 C12H11N2O2+ 1 215.0815 -0.07 216.0654 C12H10NO3+ 1 216.0655 -0.69 229.0973 C13H13N2O2+ 1 229.0972 0.59 234.076 C12H12NO4+ 1 234.0761 -0.45 242.0685 C13H10N2O3+ 1 242.0686 -0.35 257.0921 C14H13N2O3+ 1 257.0921 0.08 275.1026 C14H15N2O4+ 1 275.1026 0.02 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 55.0543 61386.6 69 59.0492 11541.8 13 83.0491 42900.3 48 98.0601 25866.3 29 101.0597 236308.3 268 147.0552 41983.7 47 160.0396 4480.5 5 162.0555 1730.6 1 174.0551 5246.3 5 175.0503 821007.3 932 176.0706 18895.2 21 177.0664 1693.2 1 202.0729 7359.5 8 203.0815 26019.4 29 212.0714 1715.5 1 214.0502 5686.6 6 215.0815 7903.8 8 216.0654 19773.7 22 229.0973 66293.2 75 234.076 5128.8 5 242.0685 33944.8 38 257.0921 212833.3 241 275.1026 879884 999 //