MassBank Record: ET090702



 MEX_208.1332_16.9; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET090702
RECORD_TITLE: MEX_208.1332_16.9; LC-ESI-QFT; MS2; CE: 30; 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 907

CH$NAME: MEX_208.1332_16.9 CH$NAME: N-formylmexiletine CH$NAME: N-[1-(2,6-dimethylphenoxy)propan-2-yl]formamide CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C12H17NO2 CH$EXACT_MASS: 207.1259 CH$SMILES: CC(COc1c(C)cccc1C)NC=O CH$IUPAC: InChI=1S/C12H17NO2/c1-9-5-4-6-10(2)12(9)15-7-11(3)13-8-14/h4-6,8,11H,7H2,1-3H3,(H,13,14) CH$LINK: PUBCHEM 54461473 CH$LINK: INCHIKEY XBXKOKJLEVOCTF-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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 16.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 208.1332 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$SPLASH: splash10-000i-9000000000-898d36509e7a3550fde6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0651 C3H8N+ 1 58.0651 -0.27 59.0491 C3H7O+ 1 59.0491 -0.53 73.0648 C4H9O+ 1 73.0648 0.67 86.06 C4H8NO+ 1 86.06 -0.58 87.0437 C4H7O2+ 1 87.0441 -4.32 101.0599 C5H9O2+ 1 101.0597 1.72 121.0646 C8H9O+ 1 121.0648 -1.83 123.0807 C8H11O+ 1 123.0804 1.69 149.0596 C9H9O2+ 1 149.0597 -0.78 163.1118 C11H15O+ 1 163.1117 0.3 180.1379 C11H18NO+ 1 180.1383 -2.17 208.1339 C12H18NO2+ 1 208.1332 3.34 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 58.0651 74876.6 194 59.0491 10130.5 26 73.0648 8478 22 86.06 383822.3 999 87.0437 1407 3 101.0599 1845.8 4 121.0646 913.6 2 123.0807 1296.6 3 149.0596 1088.6 2 163.1118 4964.4 12 180.1379 6892.9 17 208.1339 7291.6 18 //