MassBank Record: ET090806



 MEX_278.1387_17.3; 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: ET090806
RECORD_TITLE: MEX_278.1387_17.3; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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 16.9 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$SPLASH: splash10-0zfs-9000000000-a9358e227d6d1a1ad24d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 52.0181 C3H2N+ 1 52.0182 -0.49 53.0022 C3HO+ 1 53.0022 0.92 55.0541 C4H7+ 1 55.0542 -1.76 57.0698 C4H9+ 1 57.0699 -1.34 58.0652 C3H8N+ 1 58.0651 0.42 60.0806 C3H10N+ 1 60.0808 -2.09 71.0127 C3H3O2+ 1 71.0128 -0.64 91.0542 C7H7+ 1 91.0542 -0.51 98.024 C4H4NO2+ 1 98.0237 3.22 99.0077 C4H3O3+ 1 99.0077 0.1 105.07 C8H9+ 1 105.0699 1.17 156.0658 C7H10NO3+ 1 156.0655 1.8 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 52.0181 1679.3 20 53.0022 83476.8 999 55.0541 1096.8 13 57.0698 930.3 11 58.0652 68314.7 817 60.0806 908.3 10 71.0127 20514.5 245 91.0542 3402.7 40 98.024 1067.2 12 99.0077 47754.2 571 105.07 1176.5 14 156.0658 1044.6 12 //