ACCESSION: MSBNK-Eawag_Additional_Specs-ET170005
RECORD_TITLE: PYR_286.1915_11.5; LC-ESI-QFT; MS2; CE: 15-90; 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 Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1700

CH$NAME: PYR_286.1915_11.5
CH$NAME: Pyrilamine
CH$NAME: N`-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N`-pyridin-2-ylethane-1,2-diamine
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C₁₇H₂₃N₃O
CH$EXACT_MASS: 285.1841
CH$SMILES: COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
CH$IUPAC: InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
CH$LINK: CAS 91-84-9
CH$LINK: CHEBI 6762
CH$LINK: KEGG D08183
CH$LINK: PUBCHEM CID:4992
CH$LINK: INCHIKEY YECBIJXISLIIDS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4818
CH$LINK: COMPTOX DTXSID9023542

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$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 11.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 286.1918
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1914
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$SPLASH: splash10-00di-0900000000-debdce4be33f8a51cd66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.081 C4H10N+ 1 72.0808 3.53
  77.0385 C6H5+ 1 77.0386 -1.25
  78.0464 C6H6+ 1 78.0464 -0.41
  91.0543 C7H7+ 1 91.0542 0.37
  95.0492 C6H7O+ 1 95.0491 0.2
  105.0448 C6H5N2+ 1 105.0447 1.19
  119.0607 C7H7N2+ 1 119.0604 2.65
  121.0649 C8H9O+ 1 121.0648 1.23
  241.1338 C15H17N2O+ 1 241.1335 1.25
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  72.081 726035.2 6
  77.0385 176999.2 1
  78.0464 466090.9 4
  91.0543 625605.2 5
  95.0492 516100.5 4
  105.0448 129742.8 1
  119.0607 607069.6 5
  121.0649 113049464 999
  241.1338 3572927 31
//