ACCESSION: MSBNK-Eawag_Additional_Specs-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, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
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
CH$LINK: COMPTOX DTXSID20891598

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$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
//