MassBank Record: ET171001



 PYR_300.1709_10.6; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET171001
RECORD_TITLE: PYR_300.1709_10.6; LC-ESI-QFT; MS2; CE: 15; 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 Identification confirmed with Reference Standard synthesized at Eawag  (Level 1)
COMMENT: INTERNAL_ID 1710

CH$NAME: PYR_300.1709_10.6 CH$NAME: Pyrilamine formamide CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C17H21N3O2 CH$EXACT_MASS: 299.1634 CH$SMILES: COc1ccc(CN(CCN(C)C=O)c2ccccn2)cc1 CH$IUPAC: InChI=1S/C17H21N3O2/c1-19(14-21)11-12-20(17-5-3-4-10-18-17)13-15-6-8-16(22-2)9-7-15/h3-10,14H,11-13H2,1-2H3 CH$LINK: INCHIKEY AGBYYCMLOLWSPS-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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$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 10.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 61.0285 MS$FOCUSED_ION: PRECURSOR_M/Z 300.1707 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$SPLASH: splash10-00di-0900000000-eed30fed077e1dfffd3b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 121.0648 C8H9O+ 1 121.0648 0.32 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 121.0648 28466.8 999 //