ACCESSION: MSBNK-Eawag_Additional_Specs-ET171103
RECORD_TITLE: PYR_166.1340_2.9; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 1711

CH$NAME: PYR_166.1340_2.9
CH$NAME: 2-(2-Pyridylamino)ethyldimethylamine
CH$NAME: N`,N`-dimethyl-N-pyridin-2-ylethane-1,2-diamine
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₉H₁₅N₃
CH$EXACT_MASS: 165.1266
CH$SMILES: CN(C)CCNc1ccccn1
CH$IUPAC: InChI=1S/C9H15N3/c1-12(2)8-7-11-9-5-3-4-6-10-9/h3-6H,7-8H2,1-2H3,(H,10,11)
CH$LINK: CAS 23826-72-4
CH$LINK: PUBCHEM CID:90273
CH$LINK: INCHIKEY PBPMFHCGVZTYHV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 81498
CH$LINK: COMPTOX DTXSID20178533

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 2.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 226.9514
MS$FOCUSED_ION: PRECURSOR_M/Z 166.1339
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$SPLASH: splash10-00di-7900000000-8024190073fd27e41578
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.66
  70.0652 C4H8N+ 1 70.0651 0.35
  72.0808 C4H10N+ 1 72.0808 0.34
  78.0338 C5H4N+ 1 78.0338 -0.33
  80.0495 C5H6N+ 1 80.0495 0.68
  93.0574 C6H7N+ 1 93.0573 1.5
  94.0651 C6H8N+ 1 94.0651 -0.27
  95.0603 C5H7N2+ 1 95.0604 -1
  96.0444 C5H6NO+ 1 96.0444 0
  104.0497 C7H6N+ 1 104.0495 2.06
  106.004 C4N3O+ 1 106.0036 3.41
  119.0605 C7H7N2+ 1 119.0604 1.22
  121.076 C7H9N2+ 1 121.076 -0.62
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.023 1197.7 3
  70.0652 6481.1 17
  72.0808 56611.2 149
  78.0338 29076.5 76
  80.0495 6845.4 18
  93.0574 1215.2 3
  94.0651 42017 110
  95.0603 8569 22
  96.0444 184656.8 486
  104.0497 9287.5 24
  106.004 16599.7 43
  119.0605 9352.1 24
  121.076 379142.5 999
//