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) \n

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, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$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 //