ACCESSION: MSBNK-Eawag_Additional_Specs-ET111205
RECORD_TITLE: NPE_228.1019_12.4; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-014i-0900000000-30d30e26b1adcdd2fa1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.66
  57.0699 C4H9+ 1 57.0699 -0.47
  81.0699 C6H9+ 1 81.0699 0.16
  91.0543 C7H7+ 1 91.0542 1.35
  95.0489 C6H7O+ 1 95.0491 -2.96
  105.0335 C7H5O+ 1 105.0335 -0.11
  105.0447 C6H5N2+ 1 105.0447 -0.04
  167.073 C12H9N+ 1 167.073 0.3
  168.0808 C12H10N+ 1 168.0808 0.2
  169.0843 C7H11N3O2+ 1 169.0846 -1.76
  180.0812 C13H10N+ 1 180.0808 2.08
  182.0962 C13H12N+ 1 182.0964 -0.97
  195.0683 C13H9NO+ 1 195.0679 2.07
  210.0914 C14H12NO+ 1 210.0913 0.38
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0541 1290.9 15
  57.0699 3243.3 38
  81.0699 1145.7 13
  91.0543 1801.7 21
  95.0489 968.6 11
  105.0335 1967.9 23
  105.0447 983.8 11
  167.073 46948.8 552
  168.0808 84923.9 999
  169.0843 1275.6 15
  180.0812 4238.9 49
  182.0962 12259.1 144
  195.0683 1607.6 18
  210.0914 1008.1 11
//