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MassBank Record: ET090206

MEX_236.1645_17.7; 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: ET090206
RECORD_TITLE: MEX_236.1645_17.7; 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 902

CH$NAME: MEX_236.1645_17.7
CH$NAME: N-propionylmexiletine
CH$NAME: Mexiletine propionate
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C14H21NO2
CH$EXACT_MASS: 235.1572
CH$SMILES: CCC(=O)NC(C)COc1c(C)cccc1C
CH$IUPAC: InChI=1S/C14H21NO2/c1-5-13(16)15-12(4)9-17-14-10(2)7-6-8-11(14)3/h6-8,12H,5,9H2,1-4H3,(H,15,16)
CH$LINK: INCHIKEY KQTNKAWCVIBWHG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00891591
CH$LINK: PUBCHEM CID:133052753

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 17.3 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 236.1645
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$SPLASH: splash10-0a4i-9100000000-5922bdf13a2114b0b95a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.17
  55.0543 C4H7+ 1 55.0542 1.15
  56.0495 C3H6N+ 1 56.0495 -0.46
  57.0335 C3H5O+ 1 57.0335 0.5
  57.07 C4H9+ 1 57.0699 2.86
  58.0652 C3H8N+ 1 58.0651 0.76
  59.0494 C3H7O+ 1 59.0491 4.21
  74.0603 C3H8NO+ 1 74.06 3.51
  79.0543 C6H7+ 1 79.0542 1.05
  91.0543 C7H7+ 1 91.0542 0.81
  93.0701 C7H9+ 1 93.0699 2.94
  95.0495 C6H7O+ 1 95.0491 3.77
  103.0545 C8H7+ 1 103.0542 2.56
  105.0699 C8H9+ 1 105.0699 0.22
  114.0915 C6H12NO+ 1 114.0913 1.22
  121.0652 C8H9O+ 1 121.0648 3.38
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0022 2063.1 7
  55.0543 955.1 3
  56.0495 3397.8 12
  57.0335 52479.8 188
  57.07 3048.9 10
  58.0652 278282.9 999
  59.0494 1173.2 4
  74.0603 891.8 3
  79.0543 7975.1 28
  91.0543 6441.6 23
  93.0701 2054.5 7
  95.0495 4021.8 14
  103.0545 5237.8 18
  105.0699 14822.4 53
  114.0915 27610.4 99
  121.0652 5039.3 18
//

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