MassBank Record: ET090703



 MEX_208.1332_16.9; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET090703
RECORD_TITLE: MEX_208.1332_16.9; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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$SPLASH: splash10-000i-9000000000-448dcbbf808e7e41038c PK$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 73.0647 C4H9O+ 1 73.0648 -1.66 86.06 C4H8NO+ 1 86.06 -0.58 91.0539 C7H7+ 1 91.0542 -3.7 101.0597 C5H9O2+ 1 101.0597 -0.26 105.0699 C8H9+ 1 105.0699 0.13 121.0648 C8H9O+ 1 121.0648 0.32 123.0806 C8H11O+ 1 123.0804 1.13 149.0599 C9H9O2+ 1 149.0597 1.57 163.1115 C11H15O+ 1 163.1117 -1.24 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 58.0651 114627.3 439 59.0491 7353.2 28 73.0647 6202.4 23 86.06 260368.8 999 91.0539 855.9 3 101.0597 1191.9 4 105.0699 5256.9 20 121.0648 4195.6 16 123.0806 1015.6 3 149.0599 4135.1 15 163.1115 4341.8 16 //