MassBank Record: ET160202



 PRI_247.1079_16.2; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET160202
RECORD_TITLE: PRI_247.1079_16.2; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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 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$SPLASH: splash10-0udi-0090000000-9f0e81d2f8d6e35aef4a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.049 C3H7O+ 1 59.0491 -2.39 174.0787 C10H10N2O+ 1 174.0788 -0.37 175.0864 C10H11N2O+ 1 175.0866 -1.14 189.0654 C10H9N2O2+ 1 189.0659 -2.3 201.102 C12H13N2O+ 1 201.1022 -1.14 203.1184 C12H15N2O+ 1 203.1179 2.32 205.0971 C11H13N2O2+ 1 205.0972 -0.02 229.0974 C13H13N2O2+ 1 229.0972 1.16 247.1076 C13H15N2O3+ 1 247.1077 -0.6 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 59.049 5162.9 1 174.0787 393006.2 95 175.0864 74437.3 18 189.0654 6034.9 1 201.102 4121374 999 203.1184 9657 2 205.0971 17431.1 4 229.0974 58581.7 14 247.1076 1921537.4 465 //