ACCESSION: MSBNK-Eawag_Additional_Specs-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, 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 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
CH$LINK: COMPTOX DTXSID60891597

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 160-0.41mz or 15 (mz>350) nominal units
AC$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 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
//