MassBank Record: ET160203



 PRI_247.1079_16.2; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: ET160203
RECORD_TITLE: PRI_247.1079_16.2; 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: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1602

CH$NAME: PRI_247.1079_16.2 CH$NAME: 2-[(6-methoxyquinolin-8-yl)amino]propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C13H14N2O3 CH$EXACT_MASS: 246.1004 CH$SMILES: COC1=CC2=CC=CN=C2C(NC(C)C(O)=O)=C1 CH$IUPAC: InChI=1S/C13H14N2O3/c1-8(13(16)17)15-11-7-10(18-2)6-9-4-3-5-14-12(9)11/h3-8,15H,1-2H3,(H,16,17) CH$LINK: PUBCHEM CID:21139611 CH$LINK: INCHIKEY KCYRVQQKJYMPAM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 20000793
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 15.9 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 247.1077 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$SPLASH: splash10-0udi-0290000000-e1c4569002b376e6df7c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0491 C3H7O+ 1 59.0491 -0.19 144.0681 C9H8N2+ 1 144.0682 -0.41 145.0759 C9H9N2+ 1 145.076 -0.65 158.0838 C10H10N2+ 1 158.0838 -0.12 160.0749 C10H10NO+ 1 160.0757 -4.75 173.0712 C10H9N2O+ 1 173.0709 1.62 174.0787 C10H10N2O+ 1 174.0788 -0.2 175.0864 C10H11N2O+ 1 175.0866 -0.97 185.071 C11H9N2O+ 1 185.0709 0.27 186.0787 C11H10N2O+ 1 186.0788 -0.56 190.0733 C10H10N2O2+ 1 190.0737 -1.94 199.0866 C12H11N2O+ 1 199.0866 -0.05 201.102 C12H13N2O+ 1 201.1022 -1.14 203.1176 C12H15N2O+ 1 203.1179 -1.23 205.0969 C11H13N2O2+ 1 205.0972 -1 214.0746 C12H10N2O2+ 1 214.0737 4.26 229.0979 C13H13N2O2+ 1 229.0972 3.12 247.1075 C13H15N2O3+ 1 247.1077 -0.72 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 59.0491 9672.3 2 144.0681 8169.7 1 145.0759 70045.4 15 158.0838 15601.8 3 160.0749 11550.7 2 173.0712 13012.9 2 174.0787 1018333 220 175.0864 129236.5 27 185.071 5420.7 1 186.0787 200943.5 43 190.0733 5857.8 1 199.0866 5776 1 201.102 4622235.5 999 203.1176 7786.8 1 205.0969 14541.6 3 214.0746 9949.2 2 229.0979 14928.3 3 247.1075 81534.5 17 //