MassBank Record: ET170104



 PYR_302.1865_11.2; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET170104
RECORD_TITLE: PYR_302.1865_11.2; LC-ESI-QFT; MS2; CE: 60; 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 1701

CH$NAME: PYR_302.1865_11.2 CH$NAME: Pyrilamine N-oxide CH$NAME: 2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]-N,N-dimethylethanamine oxide CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C17H23N3O2 CH$EXACT_MASS: 301.1790 CH$SMILES: COc1ccc(CN(CCN(C)(C)=O)c2ccccn2)cc1 CH$IUPAC: InChI=1S/C17H23N3O2/c1-20(2,21)13-12-19(17-6-4-5-11-18-17)14-15-7-9-16(22-3)10-8-15/h4-11H,12-14H2,1-3H3 CH$LINK: CAS 98982-99-1 CH$LINK: PUBCHEM CID:127200 CH$LINK: INCHIKEY IQDUZGGMNVZTAI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 112904
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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 11.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 61.0285 MS$FOCUSED_ION: PRECURSOR_M/Z 302.1863 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$SPLASH: splash10-00di-0900000000-58e7791ff33c9078eb23 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 -0.09 78.0464 C6H6+ 1 78.0464 -0.66 91.0543 C7H7+ 1 91.0542 0.37 95.0491 C6H7O+ 1 95.0491 -0.75 105.0447 C6H5N2+ 1 105.0447 -0.61 106.0412 C7H6O+ 1 106.0413 -1.28 119.0605 C7H7N2+ 1 119.0604 1.3 121.0648 C8H9O+ 1 121.0648 -0.09 241.1341 C15H17N2O+ 1 241.1335 2.28 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 77.0386 10045.7 2 78.0464 25080.2 7 91.0543 49741.9 13 95.0491 24746.5 6 105.0447 16450.3 4 106.0412 13025.6 3 119.0605 29920.5 8 121.0648 3563795.2 999 241.1341 11605.9 3 //