MassBank Record: ET160205



 PRI_247.1079_16.2; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: ET160205
RECORD_TITLE: PRI_247.1079_16.2; 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 1602

CH$NAME: PRI_247.1079_16.2 CH$NAME: 2-[(6-methoxyquinolin-8-yl)amino]propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C13H14N2O3 CH$EXACT_MASS: 246.1004 CH$SMILES: COC1=CC2=CC=CN=C2C(NC(C)C(O)=O)=C1 CH$IUPAC: InChI=1S/C13H14N2O3/c1-8(13(16)17)15-11-7-10(18-2)6-9-4-3-5-14-12(9)11/h3-8,15H,1-2H3,(H,16,17) CH$LINK: PUBCHEM CID:21139611 CH$LINK: INCHIKEY KCYRVQQKJYMPAM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 20000793
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 15.9 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 247.1077 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$SPLASH: splash10-0k9j-0910000000-2bb286dbb05e762d3304 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 -1.03 57.0696 C4H9+ 1 57.0699 -4.15 59.049 C3H7O+ 1 59.0491 -2.39 67.0542 C5H7+ 1 67.0542 0.05 79.054 C6H7+ 1 79.0542 -3.25 81.07 C6H9+ 1 81.0699 1.27 91.0542 C7H7+ 1 91.0542 0.15 93.0573 C6H7N+ 1 93.0573 -0.22 95.049 C6H7O+ 1 95.0491 -1.17 103.0542 C8H7+ 1 103.0542 0.13 105.0447 C6H5N2+ 1 105.0447 -0.33 105.0699 C8H9+ 1 105.0699 0.41 115.0548 C9H7+ 1 115.0542 4.81 116.0492 C8H6N+ 1 116.0495 -2.03 117.0572 C8H7N+ 1 117.0573 -1.03 118.0651 C8H8N+ 1 118.0651 -0.39 119.0609 C7H7N2+ 1 119.0604 4.58 120.0439 C7H6NO+ 1 120.0444 -4.08 128.0491 C9H6N+ 1 128.0495 -2.62 129.0571 C9H7N+ 1 129.0573 -1.79 130.0526 C8H6N2+ 1 130.0525 0.77 130.0651 C9H8N+ 1 130.0651 -0.35 131.0603 C8H7N2+ 1 131.0604 -0.19 131.0728 C9H9N+ 1 131.073 -0.92 132.0681 C8H8N2+ 1 132.0682 -0.75 133.0524 C8H7NO+ 1 133.0522 1.39 133.0646 C9H9O+ 1 133.0648 -1.14 134.0599 C8H8NO+ 1 134.06 -1.12 135.0807 C9H11O+ 1 135.0804 1.62 141.0573 C10H7N+ 1 141.0573 0.07 143.0607 C9H7N2+ 1 143.0604 1.92 144.0681 C9H8N2+ 1 144.0682 -0.41 145.076 C9H9N2+ 1 145.076 -0.17 146.06 C9H8NO+ 1 146.06 -0.41 147.0555 C8H7N2O+ 1 147.0553 1.23 155.0601 C10H7N2+ 1 155.0604 -1.96 156.0443 C10H6NO+ 1 156.0444 -0.83 156.0677 C10H8N2+ 1 156.0682 -2.95 157.076 C10H9N2+ 1 157.076 -0.16 158.0838 C10H10N2+ 1 158.0838 -0.19 159.0678 C10H9NO+ 1 159.0679 -0.35 160.04 C9H6NO2+ 1 160.0393 4.03 160.0629 C9H8N2O+ 1 160.0631 -1.15 160.0757 C10H10NO+ 1 160.0757 0.37 161.0709 C9H9N2O+ 1 161.0709 -0.06 162.0424 C8H6N2O2+ 1 162.0424 0.25 162.0554 C9H8NO2+ 1 162.055 2.87 169.0756 C11H9N2+ 1 169.076 -2.33 170.0604 C11H8NO+ 1 170.06 1.88 170.0839 C11H10N2+ 1 170.0838 0.59 171.0552 C10H7N2O+ 1 171.0553 -0.4 171.0916 C11H11N2+ 1 171.0917 -0.73 172.0386 C10H6NO2+ 1 172.0393 -4.04 173.0472 C10H7NO2+ 1 173.0471 0.29 173.0709 C10H9N2O+ 1 173.0709 -0.4 174.0554 C10H8NO2+ 1 174.055 2.61 174.0786 C10H10N2O+ 1 174.0788 -1 175.0865 C10H11N2O+ 1 175.0866 -0.45 176.0586 C9H8N2O2+ 1 176.058 3.19 184.0629 C11H8N2O+ 1 184.0631 -1.16 184.0763 C12H10NO+ 1 184.0757 3.53 185.0709 C11H9N2O+ 1 185.0709 -0.43 186.0787 C11H10N2O+ 1 186.0788 -0.29 189.0654 C10H9N2O2+ 1 189.0659 -2.45 199.0864 C12H11N2O+ 1 199.0866 -0.8 200.0944 C12H12N2O+ 1 200.0944 0.08 201.1021 C12H13N2O+ 1 201.1022 -0.74 PK$NUM_PEAK: 67 PK$PEAK: m/z int. rel.int. 55.0542 2083.9 1 57.0696 1482.9 1 59.049 6848.6 5 67.0542 1302 1 79.054 1562.9 1 81.07 1915.6 1 91.0542 5085.6 3 93.0573 25799.6 20 95.049 1698.5 1 103.0542 1547.9 1 105.0447 2494.4 1 105.0699 1653.2 1 115.0548 1313.3 1 116.0492 1904 1 117.0572 126009.1 97 118.0651 7928.7 6 119.0609 4177.6 3 120.0439 8601 6 128.0491 12086.5 9 129.0571 11227.5 8 130.0526 13572.6 10 130.0651 36058.2 28 131.0603 48606 37 131.0728 36925.4 28 132.0681 37446.5 29 133.0524 1549.4 1 133.0646 1637.5 1 134.0599 6477.5 5 135.0807 1310.7 1 141.0573 6766.4 5 143.0607 18920.7 14 144.0681 354084.4 274 145.076 1034556.8 803 146.06 4848.9 3 147.0555 5052.1 3 155.0601 12052.3 9 156.0443 11722.8 9 156.0677 4294.6 3 157.076 136291.5 105 158.0838 914928.1 710 159.0678 93034.8 72 160.04 13548.5 10 160.0629 27292.1 21 160.0757 35598.2 27 161.0709 6885.7 5 162.0424 8692 6 162.0554 4170.7 3 169.0756 16460.6 12 170.0604 4117.3 3 170.0839 8054.6 6 171.0552 57753.5 44 171.0916 8539.6 6 172.0386 1664.9 1 173.0472 5759.8 4 173.0709 88286.5 68 174.0554 178137.5 138 174.0786 373649.3 290 175.0865 85165.3 66 176.0586 6980.1 5 184.0629 17376 13 184.0763 7907.7 6 185.0709 63085.6 48 186.0787 1286373.4 999 189.0654 8924.1 6 199.0864 49861 38 200.0944 13462.2 10 201.1021 740426.2 575 //