MassBank Record: ET090204



 MEX_236.1645_17.7; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET090204
RECORD_TITLE: MEX_236.1645_17.7; LC-ESI-QFT; MS2; CE: 60; 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, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
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$LINK: INCHIKEY KQTNKAWCVIBWHG-UHFFFAOYSA-N
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, 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: splash10-0bt9-9500000000-1c4ffe992ad73c2e02b0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0023 C3HO+ 1 53.0022 2.06 56.0495 C3H6N+ 1 56.0495 0.97 57.0335 C3H5O+ 1 57.0335 0.33 57.07 C4H9+ 1 57.0699 1.99 58.0652 C3H8N+ 1 58.0651 0.59 59.0491 C3H7O+ 1 59.0491 -1.55 67.0541 C5H7+ 1 67.0542 -2.63 79.0542 C6H7+ 1 79.0542 -0.84 93.0697 C7H9+ 1 93.0699 -1.36 105.0698 C8H9+ 1 105.0699 -0.44 114.0914 C6H12NO+ 1 114.0913 0.35 121.0648 C8H9O+ 1 121.0648 -0.18 135.0806 C9H11O+ 1 135.0804 1.54 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 53.0023 1235.3 2 56.0495 1993.8 4 57.0335 65772.9 150 57.07 7689.3 17 58.0652 435349.3 999 59.0491 1620.1 3 67.0541 784.8 1 79.0542 911 2 93.0697 883.9 2 105.0698 10255.7 23 114.0914 305039 699 121.0648 6146.6 14 135.0806 1207.6 2 //