MassBank Record: ET171103



 PYR_166.1340_2.9; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET171103
RECORD_TITLE: PYR_166.1340_2.9; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; 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 1711

CH$NAME: PYR_166.1340_2.9 CH$NAME: 2-(2-Pyridylamino)ethyldimethylamine CH$NAME: N`,N`-dimethyl-N-pyridin-2-ylethane-1,2-diamine CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C9H15N3 CH$EXACT_MASS: 165.1266 CH$SMILES: CN(C)CCNc1ccccn1 CH$IUPAC: InChI=1S/C9H15N3/c1-12(2)8-7-11-9-5-3-4-6-10-9/h3-6H,7-8H2,1-2H3,(H,10,11) CH$LINK: CAS 23826-72-4 CH$LINK: PUBCHEM CID:90273 CH$LINK: INCHIKEY PBPMFHCGVZTYHV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 81498
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$MASS_SPECTROMETRY: COLLISION_ENERGY 160-0.41mz or 15 (mz>350) nominal units AC$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 2.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 226.9514 MS$FOCUSED_ION: PRECURSOR_M/Z 166.1339 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$SPLASH: splash10-00di-7900000000-8024190073fd27e41578 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.023 C4H3+ 1 51.0229 0.66 70.0652 C4H8N+ 1 70.0651 0.35 72.0808 C4H10N+ 1 72.0808 0.34 78.0338 C5H4N+ 1 78.0338 -0.33 80.0495 C5H6N+ 1 80.0495 0.68 93.0574 C6H7N+ 1 93.0573 1.5 94.0651 C6H8N+ 1 94.0651 -0.27 95.0603 C5H7N2+ 1 95.0604 -1 96.0444 C5H6NO+ 1 96.0444 0 104.0497 C7H6N+ 1 104.0495 2.06 106.004 C4N3O+ 1 106.0036 3.41 119.0605 C7H7N2+ 1 119.0604 1.22 121.076 C7H9N2+ 1 121.076 -0.62 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 51.023 1197.7 3 70.0652 6481.1 17 72.0808 56611.2 149 78.0338 29076.5 76 80.0495 6845.4 18 93.0574 1215.2 3 94.0651 42017 110 95.0603 8569 22 96.0444 184656.8 486 104.0497 9287.5 24 106.004 16599.7 43 119.0605 9352.1 24 121.076 379142.5 999 //