MassBank Record: ET090804



 MEX_278.1387_17.3; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET090804
RECORD_TITLE: MEX_278.1387_17.3; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-0a4j-9100000000-028b850992d77505c470 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 1.11 57.0698 C4H9+ 1 57.0699 -1.17 58.0652 C3H8N+ 1 58.0651 0.59 59.0491 C3H7O+ 1 59.0491 -0.02 60.0807 C3H10N+ 1 60.0808 -1.09 71.0128 C3H3O2+ 1 71.0128 0.34 98.0236 C4H4NO2+ 1 98.0237 -0.25 99.0077 C4H3O3+ 1 99.0077 0 105.0699 C8H9+ 1 105.0699 0.03 110.0603 C6H8NO+ 1 110.06 2.27 121.065 C8H9O+ 1 121.0648 1.81 149.0235 C8H5O3+ 1 149.0233 1.14 156.0655 C7H10NO3+ 1 156.0655 -0.32 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 53.0022 33816.9 235 57.0698 2072 14 58.0652 143187.2 999 59.0491 1430.4 9 60.0807 1609.5 11 71.0128 12492.8 87 98.0236 4136.9 28 99.0077 129960.4 906 105.0699 1858.4 12 110.0603 1942.7 13 121.065 872.1 6 149.0235 2009.3 14 156.0655 57011.3 397 //