MassBank Record: ET111204



 NPE_228.1019_12.4; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET111204
RECORD_TITLE: NPE_228.1019_12.4; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-014i-0910000000-79b53bb477224998deaa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 0.06 57.0698 C4H9+ 1 57.0699 -0.99 81.0699 C6H9+ 1 81.0699 0.53 93.0701 C7H9+ 1 93.0699 2.08 95.049 C6H7O+ 1 95.0491 -1.59 105.0336 C7H5O+ 1 105.0335 1.32 167.0726 C12H9N+ 1 167.073 -1.92 168.0808 C12H10N+ 1 168.0808 -0.03 169.0851 C7H11N3O2+ 1 169.0846 2.85 180.0814 C13H10N+ 1 180.0808 3.47 182.0966 C13H12N+ 1 182.0964 0.79 195.0687 C13H9NO+ 1 195.0679 4.38 210.0912 C14H12NO+ 1 210.0913 -0.81 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 55.0542 1025.1 10 57.0698 4009.2 40 81.0699 912.7 9 93.0701 1160.5 11 95.049 1309.3 13 105.0336 1837.1 18 167.0726 11010.5 111 168.0808 98252 999 169.0851 1524.2 15 180.0814 1521.5 15 182.0966 25517.6 259 195.0687 1026.6 10 210.0912 17854.6 181 //