MassBank Record: ET170305



 PYR_272.1759_8.8; 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: ET170305
RECORD_TITLE: PYR_272.1759_8.8; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 1703

CH$NAME: PYR_272.1759_8.8 CH$NAME: O-Desmethyl Pyrilamine CH$NAME: 4-[[2-(dimethylamino)ethyl-pyridin-2-ylamino]methyl]phenol CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C16H21N3O CH$EXACT_MASS: 271.1685 CH$SMILES: CN(C)CCN(Cc1ccc(O)cc1)c1ccccn1 CH$IUPAC: InChI=1S/C16H21N3O/c1-18(2)11-12-19(16-5-3-4-10-17-16)13-14-6-8-15(20)9-7-14/h3-10,20H,11-13H2,1-2H3 CH$LINK: CAS 57830-29-2 CH$LINK: PUBCHEM CID:14076877 CH$LINK: INCHIKEY FCFBHFOEKQWQBR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 20482749
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 8.8 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 272.1757 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$SPLASH: splash10-0ab9-0900000000-d11695583b106d8961b5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 107.0492 C7H7O+ 1 107.0491 0.27 121.0758 C7H9N2+ 1 121.076 -1.53 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 107.0492 24795.9 999 121.0758 16786 676 //