MassBank Record: ET090005



 MEX_180.1383_11.9; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET090005
RECORD_TITLE: MEX_180.1383_11.9; LC-ESI-QFT; MS2; CE: 15-90; 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 Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 900

CH$NAME: MEX_180.1383_11.9 CH$NAME: Mexiletine CH$NAME: 1-(2,6-dimethylphenoxy)propan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C11H17NO CH$EXACT_MASS: 179.1310 CH$SMILES: CC(N)COc1c(C)cccc1C CH$IUPAC: InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 CH$LINK: CAS 94991-73-8 CH$LINK: CHEBI 6916 CH$LINK: KEGG D08215 CH$LINK: PUBCHEM CID:4178 CH$LINK: INCHIKEY VLPIATFUUWWMKC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4034
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal) AC$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 12.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 180.1382 MS$FOCUSED_ION: PRECURSOR_M/Z 180.1383 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$SPLASH: splash10-0a4i-9500000000-9a364fda721f96e6e368 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 0.17 79.0543 C6H7+ 1 79.0542 0.55 91.0542 C7H7+ 1 91.0542 -0.62 93.0698 C7H9+ 1 93.0699 -0.72 95.0491 C6H7O+ 1 95.0491 -0.75 103.0542 C8H7+ 1 103.0542 -0.55 105.0698 C8H9+ 1 105.0699 -0.73 107.0854 C8H11+ 1 107.0855 -1.18 109.0648 C7H9O+ 1 109.0648 -0.38 117.07 C9H9+ 1 117.0699 1.31 119.0858 C9H11+ 1 119.0855 1.96 121.0647 C8H9O+ 1 121.0648 -1.08 122.0727 C8H10O+ 1 122.0726 0.85 123.0802 C8H11O+ 1 123.0804 -2.04 130.0772 C10H10+ 1 130.0777 -3.55 133.0756 C8H9N2+ 1 133.076 -2.97 135.0803 C9H11O+ 1 135.0804 -1.34 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 58.0655 5677521.5 999 77.0386 100795.2 17 79.0543 1383533.8 243 91.0542 416968.5 73 93.0698 195621.7 34 95.0491 975865.9 171 103.0542 851329.1 149 105.0451 204843.2969 36 105.0698 2767326.2 486 107.0854 99821.3 17 109.0648 33096.6 5 117.07 12426 2 119.0858 14794.7 2 121.0647 881006.6 155 122.0727 15301.6 2 123.0802 98334.9 17 130.0772 9017.6 1 133.0756 11459.1 2 135.0803 144543 25 //