MassBank Record: ET160105



 PRI_275.1391_17.2; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET160105
RECORD_TITLE: PRI_275.1391_17.2; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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$SPLASH: splash10-0a7i-7900000000-c4dc1866dc6d68ee10a4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 0.24 57.0699 C4H9+ 1 57.0699 0.06 59.049 C3H7O+ 1 59.0491 -2.56 60.0807 C3H10N+ 1 60.0808 -1.93 67.0542 C5H7+ 1 67.0542 -1.14 69.0697 C5H9+ 1 69.0699 -2.41 79.0542 C6H7+ 1 79.0542 -0.59 81.0703 C6H9+ 1 81.0699 4.6 83.0491 C5H7O+ 1 83.0491 -0.14 83.0854 C6H11+ 1 83.0855 -1.29 91.0541 C7H7+ 1 91.0542 -1.5 105.0697 C8H9+ 1 105.0699 -1.21 131.0602 C8H7N2+ 1 131.0604 -1.49 132.0682 C8H8N2+ 1 132.0682 0.23 144.0681 C9H8N2+ 1 144.0682 -0.41 145.076 C9H9N2+ 1 145.076 -0.03 160.0631 C9H8N2O+ 1 160.0631 0.04 174.0793 C10H10N2O+ 1 174.0788 2.85 175.0865 C10H11N2O+ 1 175.0866 -0.28 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 55.0542 28679.2 999 57.0699 6116.5 213 59.049 5298.2 184 60.0807 4200.2 146 67.0542 1465.1 51 69.0697 4197.3 146 79.0542 1536.9 53 81.0703 989.7 34 83.0491 8601.2 299 83.0854 1487.6 51 91.0541 1264.5 44 105.0697 965.1 33 131.0602 1002.7 34 132.0682 22439 781 144.0681 3267.6 113 145.076 3480.8 121 160.0631 12792.6 445 174.0793 1509.9 52 175.0865 28010.9 975 //