ACCESSION: MSBNK-Eawag_Additional_Specs-ET170206
RECORD_TITLE: PYR_272.1759_11.0; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 1702

CH$NAME: PYR_272.1759_11.0
CH$NAME: N-demethylpyrilamine
CH$NAME: N`-[(4-methoxyphenyl)methyl]-N-methyl-N`-pyridin-2-ylethane-1,2-diamine
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₆H₂₁N₃O
CH$EXACT_MASS: 271.1685
CH$SMILES: CNCCN(Cc1ccc(OC)cc1)c1ccccn1
CH$IUPAC: InChI=1S/C16H21N3O/c1-17-11-12-19(16-5-3-4-10-18-16)13-14-6-8-15(20-2)9-7-14/h3-10,17H,11-13H2,1-2H3
CH$LINK: CAS 104499-47-0
CH$LINK: PUBCHEM CID:153224
CH$LINK: INCHIKEY LWKSMQXIHQRJJJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 135044
CH$LINK: COMPTOX DTXSID70146505

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 11.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 61.0284
MS$FOCUSED_ION: PRECURSOR_M/Z 272.1757
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$SPLASH: splash10-00di-4900000000-8d01bfcbf595cec6a921
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.56
  77.0385 C6H5+ 1 77.0386 -0.86
  78.0464 C6H6+ 1 78.0464 0.62
  91.0542 C7H7+ 1 91.0542 -0.07
  95.0491 C6H7O+ 1 95.0491 -0.12
  105.045 C6H5N2+ 1 105.0447 2.72
  121.0648 C8H9O+ 1 121.0648 -0.09
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  65.0385 2776.8 24
  77.0385 2843.8 25
  78.0464 19931.2 176
  91.0542 26438.1 233
  95.0491 15532.6 137
  105.045 14460.7 127
  121.0648 113114.6 999
//