MassBank Record: ET160104



 PRI_275.1391_17.2; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET160104
RECORD_TITLE: PRI_275.1391_17.2; LC-ESI-QFT; MS2; CE: 60; 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 1601

CH$NAME: PRI_275.1391_17.2 CH$NAME: 8-(3-carboxy-1-methylpropylamino)-6-methoxyquinoline CH$NAME: 4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H18N2O3 CH$EXACT_MASS: 274.1317 CH$SMILES: COC1=CC2=CC=CN=C2C(NC(C)CCC(O)=O)=C1 CH$IUPAC: InChI=1S/C15H18N2O3/c1-10(5-6-14(18)19)17-13-9-12(20-2)8-11-4-3-7-16-15(11)13/h3-4,7-10,17H,5-6H2,1-2H3,(H,18,19) CH$LINK: CAS 816-90-0 CH$LINK: PUBCHEM CID:127542 CH$LINK: INCHIKEY KIMKJIXTIWKABF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 113154
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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 16.8 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 275.139 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$SPLASH: splash10-056r-8910000000-848e824e064a9e549b04 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 0.24 57.0333 C3H5O+ 1 57.0335 -2.65 57.0699 C4H9+ 1 57.0699 1.28 59.0491 C3H7O+ 1 59.0491 0.15 60.0806 C3H10N+ 1 60.0808 -2.26 69.0698 C5H9+ 1 69.0699 -0.82 71.0856 C5H11+ 1 71.0855 1.17 81.0699 C6H9+ 1 81.0699 -0.08 83.0491 C5H7O+ 1 83.0491 -0.26 83.0854 C6H11+ 1 83.0855 -1.65 95.0853 C7H11+ 1 95.0855 -2.91 101.0597 C5H9O2+ 1 101.0597 -0.16 105.0699 C8H9+ 1 105.0699 0.22 107.0858 C8H11+ 1 107.0855 2.36 132.0679 C8H8N2+ 1 132.0682 -1.97 160.0629 C9H8N2O+ 1 160.0631 -1.4 174.0787 C10H10N2O+ 1 174.0788 -0.2 175.0866 C10H11N2O+ 1 175.0866 -0.17 239.1183 C15H15N2O+ 1 239.1179 1.67 257.1285 C15H17N2O2+ 1 257.1285 0.06 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 55.0542 28843.4 507 57.0333 1226.6 21 57.0699 10280.1 180 59.0491 3198.7 56 60.0806 4118.6 72 69.0698 4989.5 87 71.0856 933.4 16 81.0699 1194.6 21 83.0491 11063 194 83.0854 5090.8 89 95.0853 812.9 14 101.0597 3570.5 62 105.0699 983.7 17 107.0858 896 15 132.0679 7311.9 128 160.0629 7576.4 133 174.0787 993.7 17 175.0866 56813.2 999 239.1183 4589.4 80 257.1285 11684.1 205 //