ACCESSION: MSBNK-Eawag_Additional_Specs-ET170302
RECORD_TITLE: PYR_272.1759_8.8; LC-ESI-QFT; MS2; CE: 30; 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 1703

CH$NAME: PYR_272.1759_8.8
CH$NAME: O-Desmethyl Pyrilamine
CH$NAME: 4-[[2-(dimethylamino)ethyl-pyridin-2-ylamino]methyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₆H₂₁N₃O
CH$EXACT_MASS: 271.1685
CH$SMILES: CN(C)CCN(Cc1ccc(O)cc1)c1ccccn1
CH$IUPAC: InChI=1S/C16H21N3O/c1-18(2)11-12-19(16-5-3-4-10-17-16)13-14-6-8-15(20)9-7-14/h3-10,20H,11-13H2,1-2H3
CH$LINK: CAS 57830-29-2
CH$LINK: PUBCHEM CID:14076877
CH$LINK: INCHIKEY FCFBHFOEKQWQBR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20482749
CH$LINK: COMPTOX DTXSID80891579

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 8.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 61.0285
MS$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$SPLASH: splash10-00b9-0890000000-3e8d77e66a1c0f802453
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0492 C7H7O+ 1 107.0491 0.92
  121.076 C7H9N2+ 1 121.076 -0.45
  166.1334 C9H16N3+ 1 166.1339 -2.61
  227.118 C14H15N2O+ 1 227.1179 0.57
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  107.0492 5503.1 211
  121.076 17018 654
  166.1334 1566.8 60
  227.118 25972.1 999
//