MassBank Record: ET170406



 PYR_273.1235_11.5; 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: ET170406
RECORD_TITLE: PYR_273.1235_11.5; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 11.5 min AC$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-8900000000-01c4d16a1ec82aed9c5c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.018 C3H3O+ 1 55.0178 3.61 77.0385 C6H5+ 1 77.0386 -1.25 78.0464 C6H6+ 1 78.0464 0.36 79.0543 C6H7+ 1 79.0542 0.93 91.0542 C7H7+ 1 91.0542 -0.29 93.0699 C7H9+ 1 93.0699 0.25 95.0492 C6H7O+ 1 95.0491 0.93 105.0445 C6H5N2+ 1 105.0447 -1.85 105.07 C8H9+ 1 105.0699 1.65 107.0491 C7H7O+ 1 107.0491 -0.01 107.0602 C6H7N2+ 1 107.0604 -1.16 117.0697 C9H9+ 1 117.0699 -1.85 121.0648 C8H9O+ 1 121.0648 0.4 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 55.018 2182.8 25 77.0385 3136.9 36 78.0464 20267.1 233 79.0543 12569.7 144 91.0542 37120 427 93.0699 8325.8 95 95.0492 15161.6 174 105.0445 10772.4 124 105.07 3349.5 38 107.0491 2955 34 107.0602 1546.4 17 117.0697 1582.1 18 121.0648 86757.1 999 //