MassBank Record: ET160102



 PRI_275.1391_17.2; 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: ET160102
RECORD_TITLE: PRI_275.1391_17.2; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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 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$SPLASH: splash10-0a4i-1190000000-d7134c3802162fb14ce2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 -0.67 57.0699 C4H9+ 1 57.0699 0.76 60.0808 C3H10N+ 1 60.0808 0.24 69.0698 C5H9+ 1 69.0699 -0.82 71.0854 C5H11+ 1 71.0855 -1.36 83.049 C5H7O+ 1 83.0491 -1.7 83.0856 C6H11+ 1 83.0855 0.64 85.1012 C6H13+ 1 85.1012 0.74 89.0598 C4H9O2+ 1 89.0597 1.06 101.0598 C5H9O2+ 1 101.0597 0.73 111.0805 C7H11O+ 1 111.0804 0.35 175.0866 C10H11N2O+ 1 175.0866 0.23 187.0966 C9H15O4+ 1 187.0965 0.4 257.1284 C15H17N2O2+ 1 257.1285 -0.17 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 55.0542 5191 32 57.0699 8525.4 53 60.0808 4282.7 26 69.0698 1946.5 12 71.0854 1301.6 8 83.049 1566.8 9 83.0856 7729.3 48 85.1012 1998.5 12 89.0598 1112.8 7 101.0598 11353.2 71 111.0805 4370.3 27 175.0866 16297.9 102 187.0966 1148.2 7 257.1284 158706.7 999 //