MassBank Record: ET160606



 PRI_275.1026_12.7; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET160606
RECORD_TITLE: PRI_275.1026_12.7; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-0002-4900000000-6df955b235d2452e444d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0387 C4H5+ 1 53.0386 1.76 55.0543 C4H7+ 1 55.0542 0.42 57.0335 C3H5O+ 1 57.0335 0.15 59.0492 C3H7O+ 1 59.0491 0.32 73.0649 C4H9O+ 1 73.0648 1.08 78.0337 C5H4N+ 1 78.0338 -1.74 79.0416 C5H5N+ 1 79.0417 -0.51 80.0494 C5H6N+ 1 80.0495 -0.82 83.0491 C5H7O+ 1 83.0491 -0.86 91.0545 C7H7+ 1 91.0542 2.67 92.0494 C6H6N+ 1 92.0495 -0.6 96.0444 C5H6NO+ 1 96.0444 -0.11 98.0603 C5H8NO+ 1 98.06 2.34 101.06 C5H9O2+ 1 101.0597 2.81 104.0495 C7H6N+ 1 104.0495 0.52 105.0447 C6H5N2+ 1 105.0447 -0.42 106.0287 C6H4NO+ 1 106.0287 -0.28 110.06 C6H8NO+ 1 110.06 -0.37 111.0315 C5H5NO2+ 1 111.0315 0 119.0604 C7H7N2+ 1 119.0604 0.3 120.0445 C7H6NO+ 1 120.0444 0.58 129.0447 C8H5N2+ 1 129.0447 -0.35 130.0288 C8H4NO+ 1 130.0287 0.08 130.065 C9H8N+ 1 130.0651 -1.27 132.044 C8H6NO+ 1 132.0444 -2.88 146.0599 C9H8NO+ 1 146.06 -0.89 147.0553 C8H7N2O+ 1 147.0553 0.01 158.0597 C10H8NO+ 1 158.06 -2.22 160.0393 C9H6NO2+ 1 160.0393 -0.03 161.0473 C9H7NO2+ 1 161.0471 0.93 175.0505 C9H7N2O2+ 1 175.0502 1.46 176.0711 C10H10NO2+ 1 176.0706 2.98 185.0703 C11H9N2O+ 1 185.0709 -3.4 186.0553 C11H8NO2+ 1 186.055 1.64 187.0506 C10H7N2O2+ 1 187.0502 2.06 213.0659 C12H9N2O2+ 1 213.0659 0.36 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 53.0387 11302.5 17 55.0543 244074.8 383 57.0335 1105.4 1 59.0492 64121.1 100 73.0649 1165.3 1 78.0337 6785.8 10 79.0416 37883.3 59 80.0494 40845.2 64 83.0491 12273.6 19 91.0545 2044.6 3 92.0494 24142.4 37 96.0444 13374.4 21 98.0603 1126.6 1 101.06 3721.3 5 104.0495 11074.7 17 105.0447 24471.6 38 106.0287 15161.4 23 110.06 7746.8 12 111.0315 49975.4 78 119.0604 32999.9 51 120.0445 8753.9 13 129.0447 37088.8 58 130.0288 12180.6 19 130.065 4207.7 6 132.044 6590 10 146.0599 1907.9 2 147.0553 635367.2 999 158.0597 2286.1 3 160.0393 5085.2 7 161.0473 1522.7 2 175.0505 7441.8 11 176.0711 1199.2 1 185.0703 1318 2 186.0553 2087.8 3 187.0506 6577.5 10 213.0659 7668.3 12 //