ACCESSION: MSBNK-Eawag_Additional_Specs-ET050603
RECORD_TITLE: DEP_216.1383_16.4; LC-ESI-QFT; MS2; CE: 45; 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 506

CH$NAME: DEP_216.1383_16.4
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₄H₁₇NO
CH$EXACT_MASS: 215.1310
CH$SMILES: CC(CC1=CC=CC=C1)N(CC#C)C(C)=O
CH$IUPAC: InChI=1S/C14H17NO/c1-4-10-15(13(3)16)12(2)11-14-8-6-5-7-9-14/h1,5-9,12H,10-11H2,2-3H3
CH$LINK: INCHIKEY JJOSIKPABYYKOP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30891584
CH$LINK: PUBCHEM CID:133052751

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 16.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 60.0809
MS$FOCUSED_ION: PRECURSOR_M/Z 216.1383
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$SPLASH: splash10-052b-9300000000-7589238b9b1c75e9ab11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.85
  53.0388 C4H5+ 1 53.0386 3.65
  56.0496 C3H6N+ 1 56.0495 2.75
  57.0699 C4H9+ 1 57.0699 0.76
  72.0808 C4H10N+ 1 72.0808 -0.08
  77.0386 C6H5+ 1 77.0386 0.04
  91.0542 C7H7+ 1 91.0542 0.04
  95.0491 C6H7O+ 1 95.0491 -0.12
  105.0448 C6H5N2+ 1 105.0447 0.62
  119.0857 C9H11+ 1 119.0855 1.12
  142.0036 C7N3O+ 1 142.0036 -0.06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  51.023 1838.5 17
  53.0388 14624.2 141
  56.0496 1135.2 11
  57.0699 2839.3 27
  72.0808 2724.6 26
  77.0386 33082 320
  91.0542 29093.8 282
  95.0491 102981.4 999
  105.0448 68755 666
  119.0857 1914.1 18
  142.0036 6979.9 67
//