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MassBank Record: ET090106

MEX_222.1488_17.1; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: ET090106
RECORD_TITLE: MEX_222.1488_17.1; LC-ESI-QFT; MS2; CE: 90; 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 901

CH$NAME: MEX_222.1488_17.1
CH$NAME: Mexiletine acetate
CH$NAME: N-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C13H19NO2
CH$EXACT_MASS: 221.1416
CH$SMILES: CC(COc1c(C)cccc1C)NC(C)=O
CH$IUPAC: InChI=1S/C13H19NO2/c1-9-6-5-7-10(2)13(9)16-8-11(3)14-12(4)15/h5-7,11H,8H2,1-4H3,(H,14,15)
CH$LINK: CAS 91452-27-6
CH$LINK: PUBCHEM CID:567741
CH$LINK: INCHIKEY DNSFMKGQWLZMOJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 493593
CH$LINK: COMPTOX DTXSID20340814

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 16.7 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 222.1489
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$SPLASH: splash10-0a4i-9100000000-00c3951969fc8cb3f908
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.92
  53.0386 C4H5+ 1 53.0386 0.44
  53.9975 C2NO+ 1 53.9974 0.93
  58.0651 C3H8N+ 1 58.0651 -0.27
  60.0444 C2H6NO+ 1 60.0444 -0.67
  77.0387 C6H5+ 1 77.0386 1.6
  79.0542 C6H7+ 1 79.0542 -0.84
  91.0543 C7H7+ 1 91.0542 0.7
  93.0696 C7H9+ 1 93.0699 -2.54
  95.0491 C6H7O+ 1 95.0491 -0.54
  100.0756 C5H10NO+ 1 100.0757 -0.7
  103.0542 C8H7+ 1 103.0542 -0.36
  105.045 C6H5N2+ 1 105.0447 2.15
  105.0699 C8H9+ 1 105.0699 -0.06
  107.0853 C8H11+ 1 107.0855 -2.02
  121.0647 C8H9O+ 1 121.0648 -0.51
  135.0803 C9H11O+ 1 135.0804 -0.82
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0022 70245.1 5
  53.0386 51744 4
  53.9975 21564.8 1
  58.0651 12496463 999
  60.0444 92364.5 7
  77.0387 37772.9 3
  79.0542 234538.2 18
  91.0543 114495.1 9
  93.0696 39622.2 3
  95.0491 110085.6 8
  100.0756 1665046 133
  103.0542 134208.1 10
  105.045 65845.1 5
  105.0699 292944 23
  107.0853 21063.6 1
  121.0647 103362.5 8
  135.0803 25251 2
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