MassBank Record: ET160103



 PRI_275.1391_17.2; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET160103
RECORD_TITLE: PRI_275.1391_17.2; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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 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$SPLASH: splash10-0a6r-7790000000-735f79e3f52a683ccb7c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 0.24 57.0699 C4H9+ 1 57.0699 1.11 59.0492 C3H7O+ 1 59.0491 0.32 60.0808 C3H10N+ 1 60.0808 -0.26 69.07 C5H9+ 1 69.0699 1.5 81.0699 C6H9+ 1 81.0699 0.66 83.049 C5H7O+ 1 83.0491 -1.1 83.0854 C6H11+ 1 83.0855 -1.89 85.1014 C6H13+ 1 85.1012 2.27 95.0854 C7H11+ 1 95.0855 -1.02 101.0596 C5H9O2+ 1 101.0597 -0.75 107.0856 C8H11+ 1 107.0855 0.4 111.0803 C7H11O+ 1 111.0804 -0.91 175.0866 C10H11N2O+ 1 175.0866 0.35 239.1179 C15H15N2O+ 1 239.1179 0.09 257.1284 C15H17N2O2+ 1 257.1285 -0.41 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 55.0542 18360.4 252 57.0699 11140.5 153 59.0492 3631.1 49 60.0808 5088.4 69 69.07 6927.5 95 81.0699 1049.1 14 83.049 11624.1 159 83.0854 7366.6 101 85.1014 1972.7 27 95.0854 3567 49 101.0596 11095.7 152 107.0856 1336.1 18 111.0803 1687.2 23 175.0866 55974.9 769 239.1179 7736.3 106 257.1284 72631.1 999 //