MassBank Record: ET170405



 PYR_273.1235_11.5; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET170405
RECORD_TITLE: PYR_273.1235_11.5; 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 1704

CH$NAME: PYR_273.1235_11.5 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H16N2O3 CH$EXACT_MASS: 272.1161 CH$SMILES: COc1ccc(CN(CC(O)=O)c2ccccn2)cc1 CH$IUPAC: InChI=1S/C15H16N2O3/c1-20-13-7-5-12(6-8-13)10-17(11-15(18)19)14-4-2-3-9-16-14/h2-9H,10-11H2,1H3,(H,18,19) CH$LINK: INCHIKEY PPJDHLMQESOTEN-UHFFFAOYSA-N
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 11.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 61.0284 MS$FOCUSED_ION: PRECURSOR_M/Z 273.1234 MS$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: splash10-00di-3900000000-b0f1bb1d6d220cb30f21 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0179 C3H3O+ 1 55.0178 0.89 77.0386 C6H5+ 1 77.0386 -0.09 78.0465 C6H6+ 1 78.0464 0.75 79.0542 C6H7+ 1 79.0542 0.17 91.0543 C7H7+ 1 91.0542 0.81 93.0695 C7H9+ 1 93.0699 -3.83 95.0491 C6H7O+ 1 95.0491 -0.85 105.0445 C6H5N2+ 1 105.0447 -2.33 105.0698 C8H9+ 1 105.0699 -0.63 107.0492 C7H7O+ 1 107.0491 0.83 107.0603 C6H7N2+ 1 107.0604 -0.23 117.0698 C9H9+ 1 117.0699 -0.66 121.0648 C8H9O+ 1 121.0648 0.32 135.0801 C9H11O+ 1 135.0804 -2.45 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 55.0179 1799 12 77.0386 1829.5 12 78.0465 10286.6 72 79.0542 7919.7 55 91.0543 20494.4 144 93.0695 7851.6 55 95.0491 9840.6 69 105.0445 7214 50 105.0698 1720.5 12 107.0492 5849.4 41 107.0603 2952.6 20 117.0698 7664.6 54 121.0648 141774 999 135.0801 5934.8 41 //