MassBank Record: ET170001



 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: ET170001
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$SPLASH: splash10-00di-1900000000-c9b1c86211e3b0d8e024 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0389 C5H5+ 1 65.0386 4.67 72.081 C4H10N+ 1 72.0808 3.25 77.0387 C6H5+ 1 77.0386 1.73 78.0465 C6H6+ 1 78.0464 1.9 91.0543 C7H7+ 1 91.0542 0.92 93.0699 C7H9+ 1 93.0699 0.57 95.0492 C6H7O+ 1 95.0491 0.93 96.0444 C5H6NO+ 1 96.0444 0.62 103.0543 C8H7+ 1 103.0542 0.61 105.0448 C6H5N2+ 1 105.0447 1 106.0414 C7H6O+ 1 106.0413 0.7 107.0492 C7H7O+ 1 107.0491 0.46 119.0607 C7H7N2+ 1 119.0604 2.65 121.0649 C8H9O+ 1 121.0648 0.82 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 65.0389 650704.1 6 72.081 674407.8 6 77.0387 980462.6 9 78.0465 3907962.2 39 91.0543 8074589.5 81 93.0699 691180.6 6 95.0492 7383891 74 96.0444 164561.4 1 103.0543 239427.5 2 105.0448 1734581.4 17 106.0414 1531237 15 107.0492 154761.5 1 119.0607 305997.2 3 121.0649 99036984 999 //