ACCESSION: MSBNK-Eawag_Additional_Specs-ET090901
RECORD_TITLE: MEX_280.1544_16.8; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0a4i-0910000000-c3736eb98641a138d52a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 1.11
  58.0651 C3H8N+ 1 58.0651 0.25
  59.0491 C3H7O+ 1 59.0491 -0.53
  60.0808 C3H10N+ 1 60.0808 0.4
  87.0438 C4H7O2+ 1 87.0441 -2.94
  100.0393 C4H6NO2+ 1 100.0393 -0.15
  101.0596 C5H9O2+ 1 101.0597 -0.95
  140.0706 C7H10NO2+ 1 140.0706 -0.32
  149.0234 C8H5O3+ 1 149.0233 0.74
  150.0268 C3H6N2O5+ 1 150.0271 -2.35
  158.0813 C7H12NO3+ 1 158.0812 0.82
  163.1118 C11H15O+ 1 163.1117 0.48
  180.1383 C11H18NO+ 1 180.1383 -0.06
  181.0496 C9H9O4+ 1 181.0495 0.14
  262.144 C15H20NO3+ 1 262.1438 0.84
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0699 8901.8 33
  58.0651 4798.2 18
  59.0491 1638.1 6
  60.0808 1335.5 5
  87.0438 1521.4 5
  100.0393 1585.7 6
  101.0596 7806.1 29
  140.0706 22315.3 85
  149.0234 79252.1 302
  150.0268 76737.7 292
  158.0813 261938 999
  163.1118 16265 62
  180.1383 10080.6 38
  181.0496 1654.8 6
  262.144 58576.2 223
//