ACCESSION: MSBNK-Eawag_Additional_Specs-ET090905
RECORD_TITLE: MEX_280.1544_16.8; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 16.4 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$SPLASH: splash10-0ab9-9800000000-2620e057301bdb8ec5d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.89
  56.0495 C3H6N+ 1 56.0495 -0.46
  57.0699 C4H9+ 1 57.0699 -0.12
  58.0652 C3H8N+ 1 58.0651 0.76
  59.0491 C3H7O+ 1 59.0491 0.15
  65.0386 C5H5+ 1 65.0386 0.36
  67.0543 C5H7+ 1 67.0542 1.84
  69.0699 C5H9+ 1 69.0699 0.63
  70.0652 C4H8N+ 1 70.0651 0.92
  72.0444 C3H6NO+ 1 72.0444 0.69
  73.0285 C3H5O2+ 1 73.0284 1.02
  79.0542 C6H7+ 1 79.0542 0.17
  82.0288 C4H4NO+ 1 82.0287 0.61
  84.0444 C4H6NO+ 1 84.0444 0.47
  84.0806 C5H10N+ 1 84.0808 -2.45
  91.0543 C7H7+ 1 91.0542 0.7
  93.0335 C6H5O+ 1 93.0335 -0.01
  93.0702 C7H9+ 1 93.0699 3.69
  94.0369 CH6N2O3+ 1 94.0373 -4.61
  95.0493 C6H7O+ 1 95.0491 1.25
  100.0394 C4H6NO2+ 1 100.0393 1.15
  101.0236 C4H5O3+ 1 101.0233 2.67
  103.0543 C8H7+ 1 103.0542 0.61
  105.0444 C6H5N2+ 1 105.0447 -2.61
  105.07 C8H9+ 1 105.0699 0.79
  107.0854 C8H11+ 1 107.0855 -1.18
  111.0446 C6H7O2+ 1 111.0441 4.63
  112.0397 C5H6NO2+ 1 112.0393 3.88
  112.0476 CH8N2O4+ 1 112.0479 -2.39
  112.0757 C6H10NO+ 1 112.0757 0.53
  121.0286 C7H5O2+ 1 121.0284 1.44
  121.0398 C6H5N2O+ 1 121.0396 1
  121.0647 C8H9O+ 1 121.0648 -0.51
  122.032 C2H6N2O4+ 1 122.0322 -1.62
  123.0804 C8H11O+ 1 123.0804 -0.58
  140.0704 C7H10NO2+ 1 140.0706 -1.61
  149.0234 C8H5O3+ 1 149.0233 0.53
  150.0267 C3H6N2O5+ 1 150.0271 -3.02
  181.0496 C9H9O4+ 1 181.0495 0.19
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.0179 21132.8 278
  56.0495 858.1 11
  57.0699 5611.5 73
  58.0652 75832.1 999
  59.0491 8944.2 117
  65.0386 11137.8 146
  67.0543 903.7 11
  69.0699 7443.8 98
  70.0652 959.3 12
  72.0444 14934.9 196
  73.0285 11205.1 147
  79.0542 6595.8 86
  82.0288 3748.8 49
  84.0444 1710.1 22
  84.0806 1143.3 15
  91.0543 5238.6 69
  93.0335 1590.4 20
  93.0702 919.9 12
  94.0369 1244.7 16
  95.0493 1040.2 13
  100.0394 6850.6 90
  101.0236 4371 57
  103.0543 1932.9 25
  105.0444 980.7 12
  105.07 17813.9 234
  107.0854 1081.9 14
  111.0446 1496.9 19
  112.0397 1439 18
  112.0476 1573.6 20
  112.0757 10016.2 131
  121.0286 19621.3 258
  121.0398 6459 85
  121.0647 11671.3 153
  122.032 11522.2 151
  123.0804 963.2 12
  140.0704 6262.9 82
  149.0234 40487.5 533
  150.0267 36082.8 475
  181.0496 1050.5 13
//