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MassBank Record: ET090906

MEX_280.1544_16.8; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ET090906
RECORD_TITLE: MEX_280.1544_16.8; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0ab9-9500000000-6a86a02623b03493f4a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.71
  55.0543 C4H7+ 1 55.0542 1.7
  56.0495 C3H6N+ 1 56.0495 1.15
  57.0699 C4H9+ 1 57.0699 0.23
  58.0652 C3H8N+ 1 58.0651 0.76
  59.0491 C3H7O+ 1 59.0491 -0.7
  60.0807 C3H10N+ 1 60.0808 -1.26
  65.0386 C5H5+ 1 65.0386 -0.41
  67.0541 C5H7+ 1 67.0542 -2.34
  69.0699 C5H9+ 1 69.0699 0.92
  70.0652 C4H8N+ 1 70.0651 0.92
  72.0443 C3H6NO+ 1 72.0444 -1.67
  73.0284 C3H5O2+ 1 73.0284 -0.08
  79.0541 C6H7+ 1 79.0542 -1.22
  82.0286 C4H4NO+ 1 82.0287 -1.71
  84.0444 C4H6NO+ 1 84.0444 -0.24
  84.0811 C5H10N+ 1 84.0808 4.09
  91.0543 C7H7+ 1 91.0542 1.03
  93.0335 C6H5O+ 1 93.0335 0.2
  94.0369 CH6N2O3+ 1 94.0373 -3.87
  95.0494 C6H7O+ 1 95.0491 2.62
  100.0394 C4H6NO2+ 1 100.0393 1.15
  103.0542 C8H7+ 1 103.0542 -0.65
  105.0447 C6H5N2+ 1 105.0447 -0.42
  105.0699 C8H9+ 1 105.0699 0.13
  111.0441 C6H7O2+ 1 111.0441 0.67
  112.0475 CH8N2O4+ 1 112.0479 -3.11
  112.0761 C6H10NO+ 1 112.0757 3.39
  121.0285 C7H5O2+ 1 121.0284 0.7
  121.0397 C6H5N2O+ 1 121.0396 0.92
  121.0649 C8H9O+ 1 121.0648 0.98
  122.0319 C2H6N2O4+ 1 122.0322 -2.36
  149.0234 C8H5O3+ 1 149.0233 0.4
  150.0268 C3H6N2O5+ 1 150.0271 -2.42
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  55.0179 22952.9 318
  55.0543 1312.3 18
  56.0495 1599.8 22
  57.0699 3794 52
  58.0652 71972.2 999
  59.0491 5523.1 76
  60.0807 1727.2 23
  65.0386 28019.4 388
  67.0541 819 11
  69.0699 1407.3 19
  70.0652 1011 14
  72.0443 9526.5 132
  73.0284 10591.7 147
  79.0541 8638.7 119
  82.0286 2855.5 39
  84.0444 2021 28
  84.0811 945.4 13
  91.0543 7624.4 105
  93.0335 4243.8 58
  94.0369 1642.4 22
  95.0494 6640.4 92
  100.0394 3332.5 46
  103.0542 5296.4 73
  105.0447 3082.8 42
  105.0699 13510.4 187
  111.0441 4818.1 66
  112.0475 1770.8 24
  112.0761 3103 43
  121.0285 18406.7 255
  121.0397 10764.3 149
  121.0649 4108.5 57
  122.0319 15247.5 211
  149.0234 13467.1 186
  150.0268 18169.5 252
//

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