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MassBank Record: ET080403

LID_233.1648_14.5; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ET080403
RECORD_TITLE: LID_233.1648_14.5; 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 804

CH$NAME: LID_233.1648_14.5
CH$NAME: N-(2,6-dimethylphenyl)-2-[ethenyl(ethyl)amino]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C14H20N2O
CH$EXACT_MASS: 232.1576
CH$SMILES: CCN(CC(=O)NC1=C(C)C=CC=C1C)C=C
CH$IUPAC: InChI=1S/C14H20N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h5,7-9H,1,6,10H2,2-4H3,(H,15,17)
CH$LINK: INCHIKEY TXEIHNNJACYVDP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70891583
CH$LINK: PUBCHEM CID:133052752

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

MS$FOCUSED_ION: BASE_PEAK 164.9845
MS$FOCUSED_ION: PRECURSOR_M/Z 233.1648
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$SPLASH: splash10-052b-4900000000-2066959e57e02c3c3755
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.88
  58.0653 C3H8N+ 1 58.0651 2.49
  59.0493 C3H7O+ 1 59.0491 2.35
  67.0543 C5H7+ 1 67.0542 0.5
  69.0698 C5H9+ 1 69.0699 -1.11
  73.0647 C4H9O+ 1 73.0648 -1.52
  79.0542 C6H7+ 1 79.0542 -0.59
  81.0698 C6H9+ 1 81.0699 -0.7
  83.0492 C5H7O+ 1 83.0491 0.23
  84.0808 C5H10N+ 1 84.0808 -0.19
  91.0539 C7H7+ 1 91.0542 -3.48
  95.0857 C7H11+ 1 95.0855 1.82
  97.0648 C6H9O+ 1 97.0648 0.5
  101.0599 C5H9O2+ 1 101.0597 1.62
  105.0698 C8H9+ 1 105.0699 -0.73
  107.0854 C8H11+ 1 107.0855 -1.56
  109.1014 C8H13+ 1 109.1012 1.95
  111.0438 C6H7O2+ 1 111.0441 -2.75
  113.0594 C6H9O2+ 1 113.0597 -2.53
  118.065 C8H8N+ 1 118.0651 -1.32
  119.0855 C9H11+ 1 119.0855 -0.14
  123.0804 C8H11O+ 1 123.0804 -0.26
  131.0855 C10H11+ 1 131.0855 -0.51
  133.0887 C9H11N+ 1 133.0886 0.82
  145.1015 C11H13+ 1 145.1012 2.09
  148.1121 C10H14N+ 1 148.1121 -0.17
  161.0708 C9H9N2O+ 1 161.0709 -1.11
  207.1599 C11H19N4+ 1 207.1604 -2.57
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  55.0543 8814.3 56
  58.0653 64565 413
  59.0493 2213.2 14
  67.0543 2800.1 17
  69.0698 2002.9 12
  73.0647 2870.9 18
  79.0542 2868.9 18
  81.0698 2043.5 13
  83.0492 9206.1 58
  84.0808 11961.9 76
  91.0539 2335.5 14
  95.0857 1609.7 10
  97.0648 3093.4 19
  101.0599 10783.8 69
  105.0698 16439.6 105
  107.0854 1352.8 8
  109.1014 1656.4 10
  111.0438 1694.8 10
  113.0594 2079.6 13
  118.065 2980.9 19
  119.0855 5388.3 34
  123.0804 2378.1 15
  131.0855 3153.7 20
  133.0887 9579.6 61
  145.1015 1797.3 11
  148.1121 156000.8 999
  161.0708 1746.9 11
  207.1599 1400.3 8
//

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