MassBank Record: ET111206



 NPE_228.1019_12.4; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET111206
RECORD_TITLE: NPE_228.1019_12.4; LC-ESI-QFT; MS2; CE: 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 Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1112

CH$NAME: NPE_228.1019_12.4 CH$NAME: 3-phenyl-3-pyridin-2-ylpropanoic acid CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C14H13NO2 CH$EXACT_MASS: 227.0946 CH$SMILES: OC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1 CH$IUPAC: InChI=1S/C14H13NO2/c16-14(17)10-12(11-6-2-1-3-7-11)13-8-4-5-9-15-13/h1-9,12H,10H2,(H,16,17) CH$LINK: PUBCHEM CID:10633058 CH$LINK: INCHIKEY XTQOUVPIWQGVEJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8808420
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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 12.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 228.1019 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$SPLASH: splash10-014i-0900000000-e825a4d8b6afd27a9e17 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 -1.21 57.0701 C4H9+ 1 57.0699 3.04 91.0542 C7H7+ 1 91.0542 0.04 95.0491 C6H7O+ 1 95.0491 -0.54 105.0448 C6H5N2+ 1 105.0447 1.1 167.0729 C12H9N+ 1 167.073 0 168.0807 C12H10N+ 1 168.0808 -0.21 180.0803 C13H10N+ 1 180.0808 -2.59 182.0968 C13H12N+ 1 182.0964 2.11 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 55.0542 1753.7 22 57.0701 1183.1 15 91.0542 3735.8 48 95.0491 839.6 11 105.0448 941.6 12 167.0729 76208.7 999 168.0807 43693.9 572 180.0803 5537.9 72 182.0968 961.5 12 //