MassBank Record: ET090002



 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: ET090002
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$SPLASH: splash10-0a4i-9300000000-c1e103780c7df279dc6c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 105.0698 C8H9+ 1 105.0699 -0.92 107.0854 C8H11+ 1 107.0855 -0.72 121.0647 C8H9O+ 1 121.0648 -1.17 123.0803 C8H11O+ 1 123.0804 -1.23 133.0762 C8H9N2+ 1 133.076 1.24 135.0802 C9H11O+ 1 135.0804 -1.71 135.1164 C10H15+ 1 135.1168 -2.86 145.1011 C11H13+ 1 145.1012 -0.74 163.1116 C11H15O+ 1 163.1117 -0.99 180.1381 C11H18NO+ 1 180.1383 -0.89 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 58.0654 16044995 999 105.0698 453420.1 28 107.0854 130072.3 8 121.0647 999735.2 62 123.0803 367728.2 22 133.0762 73198.4 4 135.0802 355132.9 22 135.1164 86724.7 5 145.1011 65413.1 4 163.1116 1709421.6 106 180.1381 2491214.2 155 //