MassBank Record: ET090706



 MEX_208.1332_16.9; 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: ET090706
RECORD_TITLE: MEX_208.1332_16.9; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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 16.5 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$SPLASH: splash10-0a4i-9000000000-0006d903e3a673b6ca8b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.73 58.0651 C3H8N+ 1 58.0651 -0.1 59.0491 C3H7O+ 1 59.0491 -0.19 71.0603 C3H7N2+ 1 71.0604 -1.61 73.0648 C4H9O+ 1 73.0648 0.53 79.0542 C6H7+ 1 79.0542 -0.46 86.06 C4H8NO+ 1 86.06 -0.58 91.0542 C7H7+ 1 91.0542 0.15 95.049 C6H7O+ 1 95.0491 -1.17 103.0543 C8H7+ 1 103.0542 1 105.0699 C8H9+ 1 105.0699 0.6 107.0491 C7H7O+ 1 107.0491 -0.39 121.0647 C8H9O+ 1 121.0648 -0.51 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 53.0022 3748.5 40 58.0651 92413.9 999 59.0491 5084.6 54 71.0603 4242.6 45 73.0648 981.6 10 79.0542 7414 80 86.06 28517.1 308 91.0542 3677.1 39 95.049 4515.9 48 103.0543 3932.5 42 105.0699 7900.8 85 107.0491 1816.6 19 121.0647 1335 14 //