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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)

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, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
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
CH$LINK: COMPTOX DTXSID10891582
CH$LINK: PUBCHEM CID:134738081

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$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
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