MassBank Record: ET090801



 MEX_278.1387_17.3; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET090801
RECORD_TITLE: MEX_278.1387_17.3; LC-ESI-QFT; MS2; CE: 15; 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 Identification confirmed with Reference Standard synthesized at Eawag  (Level 1)
COMMENT: INTERNAL_ID 908

CH$NAME: MEX_278.1387_17.3 CH$NAME: N-fumarylmexiletine CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H19NO4 CH$EXACT_MASS: 277.1314 CH$SMILES: CC(COc1c(C)cccc1C)NC(=O)\C=C\C(O)=O CH$IUPAC: InChI=1S/C15H19NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-8,12H,9H2,1-3H3,(H,16,17)(H,18,19)/b8-7+ CH$LINK: INCHIKEY IHYIZOZHEMEBGX-BQYQJAHWSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$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 16.9 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 278.1387 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$SPLASH: splash10-0a4i-0900000000-e8e9992e7ef776dd4c96 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0651 C3H8N+ 1 58.0651 -0.79 60.0808 C3H10N+ 1 60.0808 1.07 99.0082 C4H3O3+ 1 99.0077 4.84 149.0233 C8H5O3+ 1 149.0233 0.13 156.0655 C7H10NO3+ 1 156.0655 -0.13 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 58.0651 5248.3 11 60.0808 1840.4 4 99.0082 1226.3 2 149.0233 3456.5 7 156.0655 451088.1 999 //