MassBank Record: ET110903



 NPE_212.1070_9.8; 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: ET110903
RECORD_TITLE: NPE_212.1070_9.8; 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 Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1109

CH$NAME: NPE_212.1070_9.8 CH$NAME: 3-phenyl-3-pyridin-2-ylpropanal CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C14H13NO CH$EXACT_MASS: 211.0997 CH$SMILES: O=CCC(C1=CC=CC=C1)C1=NC=CC=C1 CH$IUPAC: InChI=1S/C14H13NO/c16-11-9-13(12-6-2-1-3-7-12)14-8-4-5-10-15-14/h1-8,10-11,13H,9H2 CH$LINK: PUBCHEM CID:10443138 CH$LINK: INCHIKEY NIUINLYXRYRLBJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8618557
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 9.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9844 MS$FOCUSED_ION: PRECURSOR_M/Z 212.107 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$SPLASH: splash10-014i-0900000000-fe155a82b3bb861105f8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.0648 C7H8N+ 1 106.0651 -2.79 167.0728 C12H9N+ 1 167.073 -0.96 168.0806 C12H10N+ 1 168.0808 -0.99 169.0883 C12H11N+ 1 169.0886 -1.84 193.0886 C14H11N+ 1 193.0886 0.1 194.0966 C14H12N+ 1 194.0964 0.9 212.1066 C14H14NO+ 1 212.107 -1.94 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 106.0648 1960 14 167.0728 56055.7 414 168.0806 135124.7 999 169.0883 13375.5 98 193.0886 2350.8 17 194.0966 10633.3 78 212.1066 1570.9 11 //