ACCESSION: MSBNK-Eawag_Additional_Specs-ET110801
RECORD_TITLE: NPE_241.1335_10.3; LC-ESI-QFT; MS2; CE: 15; 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 1108

CH$NAME: NPE_241.1335_10.3
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₅H₁₆N₂O
CH$EXACT_MASS: 240.1263
CH$SMILES: CNC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1
CH$IUPAC: InChI=1S/C15H16N2O/c1-16-15(18)11-13(12-7-3-2-4-8-12)14-9-5-6-10-17-14/h2-10,13H,11H2,1H3,(H,16,18)
CH$LINK: INCHIKEY CKQJTGWITOTSIE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00891596
CH$LINK: PUBCHEM CID:133052759

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 10.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 241.1335
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$SPLASH: splash10-0006-0290000000-bf1ff9124b990b1b8c1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0696 C4H9+ 1 57.0699 -4.32
  83.0854 C6H11+ 1 83.0855 -1.04
  105.0335 C7H5O+ 1 105.0335 -0.11
  121.1009 C9H13+ 1 121.1012 -2.53
  135.1166 C10H15+ 1 135.1168 -1.68
  167.073 C12H9N+ 1 167.073 0.35
  181.1223 C11H17O2+ 1 181.1223 0.19
  196.112 C14H14N+ 1 196.1121 -0.54
  210.0912 C14H12NO+ 1 210.0913 -0.81
  213.1385 C14H17N2+ 1 213.1386 -0.82
  241.1334 C15H17N2O+ 1 241.1335 -0.45
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0696 1105.2 2
  83.0854 1067.5 2
  105.0335 13911.1 36
  121.1009 1285.3 3
  135.1166 1227.5 3
  167.073 1146.7 3
  181.1223 2025.4 5
  196.112 71896.4 190
  210.0912 1844 4
  213.1385 6717.9 17
  241.1334 377188.1 999
//