MassBank Record: ET160106



 PRI_275.1391_17.2; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET160106
RECORD_TITLE: PRI_275.1391_17.2; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$SPLASH: splash10-001i-5900000000-a51b20e79ae4b5033eb3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0543 C4H7+ 1 55.0542 0.79 57.0334 C3H5O+ 1 57.0335 -2.13 57.0698 C4H9+ 1 57.0699 -0.64 59.0491 C3H7O+ 1 59.0491 -0.53 60.0805 C3H10N+ 1 60.0808 -4.09 67.0542 C5H7+ 1 67.0542 -0.25 69.0699 C5H9+ 1 69.0699 -0.39 79.0542 C6H7+ 1 79.0542 0.3 81.0701 C6H9+ 1 81.0699 2.63 83.0491 C5H7O+ 1 83.0491 0.11 91.0542 C7H7+ 1 91.0542 -0.29 105.0699 C8H9+ 1 105.0699 0.03 131.0603 C8H7N2+ 1 131.0604 -0.42 132.0681 C8H8N2+ 1 132.0682 -0.53 144.0682 C9H8N2+ 1 144.0682 0.28 145.0762 C9H9N2+ 1 145.076 0.93 160.063 C9H8N2O+ 1 160.0631 -0.96 175.0863 C10H11N2O+ 1 175.0866 -1.42 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 55.0543 25485.7 545 57.0334 1167.9 24 57.0698 3339.4 71 59.0491 3887.4 83 60.0805 1408.8 30 67.0542 1365.9 29 69.0699 1522.4 32 79.0542 1429.7 30 81.0701 1728.6 36 83.0491 4294.9 91 91.0542 3132.2 67 105.0699 1254.4 26 131.0603 6589.6 140 132.0681 46695 999 144.0682 4258.2 91 145.0762 4226.4 90 160.063 8897.3 190 175.0863 7474 159 //