MassBank Record: ET170002



 PYR_286.1915_11.5; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET170002
RECORD_TITLE: PYR_286.1915_11.5; LC-ESI-QFT; MS2; CE: 15-90; 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 Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1700

CH$NAME: PYR_286.1915_11.5 CH$NAME: Pyrilamine CH$NAME: N`-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N`-pyridin-2-ylethane-1,2-diamine CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C17H23N3O CH$EXACT_MASS: 285.1841 CH$SMILES: COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 CH$IUPAC: InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 CH$LINK: CAS 91-84-9 CH$LINK: CHEBI 6762 CH$LINK: KEGG D08183 CH$LINK: PUBCHEM CID:4992 CH$LINK: INCHIKEY YECBIJXISLIIDS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4818
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal) AC$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 11.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 286.1918 MS$FOCUSED_ION: PRECURSOR_M/Z 286.1914 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$SPLASH: splash10-00di-5900000000-30296f89ac06c75ba738 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0654 C4H8N+ 1 70.0651 4.63 72.081 C4H10N+ 1 72.0808 3.53 77.0388 C6H5+ 1 77.0386 2.64 78.0466 C6H6+ 1 78.0464 2.29 79.0182 C5H3O+ 1 79.0178 4.67 79.0543 C6H7+ 1 79.0542 1.05 81.0339 C5H5O+ 1 81.0335 4.67 91.0543 C7H7+ 1 91.0542 0.92 93.0699 C7H9+ 1 93.0699 0.68 94.065 C6H8N+ 1 94.0651 -1.34 95.0492 C6H7O+ 1 95.0491 1.04 96.0445 C5H6NO+ 1 96.0444 1.46 103.0542 C8H7+ 1 103.0542 0.23 105.0448 C6H5N2+ 1 105.0447 1 106.0414 C7H6O+ 1 106.0413 1.17 107.0493 C7H7O+ 1 107.0491 1.11 119.0606 C7H7N2+ 1 119.0604 1.81 121.0649 C8H9O+ 1 121.0648 0.65 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 65.0389 1294330.5 21 70.0654 96172.6 1 72.081 583099.2 9 77.0388 1746728.4 29 78.0466 9770623 165 79.0182 204351.3 3 79.0543 101864.4 1 81.0339 156108.9 2 91.0543 12791635 216 93.0699 807969.3 13 94.065 74950.9 1 95.0492 12330154 208 96.0445 352368.8 5 103.0542 258954.7 4 105.0448 3092665 52 106.0414 2838633 48 107.0493 235217.3 3 119.0606 211847.2 3 121.0649 59017484 999 //