MassBank Record: ET160301



 PRI_175.0866_12.2; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET160301
RECORD_TITLE: PRI_175.0866_12.2; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 1603

CH$NAME: PRI_175.0866_12.2 CH$NAME: 8-Amino-6-methoxyquinoline CH$NAME: 6-methoxyquinolin-8-amine CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C10H10N2O CH$EXACT_MASS: 174.0793 CH$SMILES: COC1=CC2=CC=CN=C2C(N)=C1 CH$IUPAC: InChI=1S/C10H10N2O/c1-13-8-5-7-3-2-4-12-10(7)9(11)6-8/h2-6H,11H2,1H3 CH$LINK: CAS 96-69-5 CH$LINK: PUBCHEM CID:7023 CH$LINK: INCHIKEY YGGTVPCTAKYCSQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6756
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 160-0.41mz or 15 (mz>350) nominal units AC$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 12.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 79.0212 MS$FOCUSED_ION: PRECURSOR_M/Z 175.0866 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$SPLASH: splash10-001i-0900000000-6da7dc5fde3f28dc5800 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0492 C3H7O+ 1 59.0491 1.67 73.0648 C4H9O+ 1 73.0648 0.67 79.0415 C5H5N+ 1 79.0417 -1.53 80.0498 C5H6N+ 1 80.0495 3.43 91.0542 C7H7+ 1 91.0542 -0.84 95.049 C6H7O+ 1 95.0491 -2.01 103.0543 C8H7+ 1 103.0542 0.32 104.0494 C7H6N+ 1 104.0495 -0.53 105.0573 C7H7N+ 1 105.0573 0.47 108.0443 C6H6NO+ 1 108.0444 -0.46 111.0315 C5H5NO2+ 1 111.0315 0.09 117.057 C8H7N+ 1 117.0573 -2.48 119.0606 C7H7N2+ 1 119.0604 1.89 128.0496 C9H6N+ 1 128.0495 1.21 130.0652 C9H8N+ 1 130.0651 0.65 131.0604 C8H7N2+ 1 131.0604 0.5 132.0682 C8H8N2+ 1 132.0682 -0.15 133.0519 C8H7NO+ 1 133.0522 -2.22 134.06 C8H8NO+ 1 134.06 -0.23 143.0602 C9H7N2+ 1 143.0604 -1.29 144.0448 C9H6NO+ 1 144.0444 2.71 144.0682 C9H8N2+ 1 144.0682 -0.21 145.0759 C9H9N2+ 1 145.076 -0.72 159.0555 C9H7N2O+ 1 159.0553 1.01 160.0631 C9H8N2O+ 1 160.0631 -0.21 175.0865 C10H11N2O+ 1 175.0866 -0.45 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 59.0492 6634.6 2 73.0648 7802 3 79.0415 11989.2 5 80.0498 2848.3 1 91.0542 7762.7 3 95.049 3415.4 1 103.0543 2869.3 1 104.0494 16892.2 7 105.0573 36630.2 16 108.0443 2660.6 1 111.0315 9534.9 4 117.057 21649.5 9 119.0606 2391.8 1 128.0496 2294.7 1 130.0652 12507.3 5 131.0604 746735.8 326 132.0682 2283011.8 999 133.0519 3033.4 1 134.06 10388.9 4 143.0602 18828 8 144.0448 11580 5 144.0682 75605.5 33 145.0759 15069 6 159.0555 2717 1 160.0631 156244.3 68 175.0865 113392.8 49 //