MassBank Record: ET090805



 MEX_278.1387_17.3; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET090805
RECORD_TITLE: MEX_278.1387_17.3; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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$SPLASH: splash10-0pba-9000000000-70e1e93e9156dbd02ca2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 52.0181 C3H2N+ 1 52.0182 -1.07 53.0022 C3HO+ 1 53.0022 1.11 55.0543 C4H7+ 1 55.0542 1.88 57.07 C4H9+ 1 57.0699 1.81 58.0652 C3H8N+ 1 58.0651 0.59 60.0807 C3H10N+ 1 60.0808 -0.59 71.0128 C3H3O2+ 1 71.0128 0.62 91.0543 C7H7+ 1 91.0542 1.24 98.0236 C4H4NO2+ 1 98.0237 -1.07 99.0077 C4H3O3+ 1 99.0077 0.4 105.0698 C8H9+ 1 105.0699 -0.83 110.0601 C6H8NO+ 1 110.06 0.91 149.0233 C8H5O3+ 1 149.0233 -0.2 156.0653 C7H10NO3+ 1 156.0655 -1.09 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 52.0181 1039.6 10 53.0022 62088.2 637 55.0543 1027.9 10 57.07 958.3 9 58.0652 97299.7 999 60.0807 1780.4 18 71.0128 17810.2 182 91.0543 1044.8 10 98.0236 1360.3 13 99.0077 96878 994 105.0698 960.6 9 110.0601 790.4 8 149.0233 1622.6 16 156.0653 9178.6 94 //