ACCESSION: MSBNK-Eawag_Additional_Specs-ET090902
RECORD_TITLE: MEX_280.1544_16.8; LC-ESI-QFT; MS2; CE: 30; 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 Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 909

CH$NAME: MEX_280.1544_16.8
CH$NAME: N-succinylmexiletine
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₅H₂₁NO₄
CH$EXACT_MASS: 279.1471
CH$SMILES: CC(COc1c(C)cccc1C)NC(=O)CCC(O)=O
CH$IUPAC: InChI=1S/C15H21NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-6,12H,7-9H2,1-3H3,(H,16,17)(H,18,19)
CH$LINK: INCHIKEY VLGUKBMOYDQZNE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20891593
CH$LINK: PUBCHEM CID:133052755

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 16.4 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 280.1543
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$SPLASH: splash10-0a4l-0900000000-fb1746f813b71bc8de01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.07 C4H9+ 1 57.0699 1.81
  58.0652 C3H8N+ 1 58.0651 0.76
  59.0492 C3H7O+ 1 59.0491 0.32
  60.0806 C3H10N+ 1 60.0808 -2.43
  69.0697 C5H9+ 1 69.0699 -2.12
  72.0443 C3H6NO+ 1 72.0444 -1.53
  87.044 C4H7O2+ 1 87.0441 -0.07
  100.0393 C4H6NO2+ 1 100.0393 -0.15
  101.0233 C4H5O3+ 1 101.0233 0.29
  101.0597 C5H9O2+ 1 101.0597 -0.45
  112.0757 C6H10NO+ 1 112.0757 -0.27
  115.0392 C5H7O3+ 1 115.039 2.34
  121.0646 C8H9O+ 1 121.0648 -1.91
  135.0808 C9H11O+ 1 135.0804 2.51
  140.0706 C7H10NO2+ 1 140.0706 0.18
  149.0234 C8H5O3+ 1 149.0233 0.87
  150.0268 C3H6N2O5+ 1 150.0271 -2.22
  158.0813 C7H12NO3+ 1 158.0812 0.82
  163.1118 C11H15O+ 1 163.1117 0.11
  180.1384 C11H18NO+ 1 180.1383 0.44
  262.1438 C15H20NO3+ 1 262.1438 0.11
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.07 11173.7 59
  58.0652 20301.1 107
  59.0492 7607.6 40
  60.0806 1473.7 7
  69.0697 1206.2 6
  72.0443 1369.4 7
  87.044 1234.9 6
  100.0393 21021.4 111
  101.0233 5544.8 29
  101.0597 7864 41
  112.0757 11252.5 59
  115.0392 828.7 4
  121.0646 5745.4 30
  135.0808 1046.1 5
  140.0706 108883.5 578
  149.0234 80731.5 428
  150.0268 80572.8 428
  158.0813 188000.4 999
  163.1118 42527.2 225
  180.1384 8963.5 47
  262.1438 14434.6 76
//