ACCESSION: MSBNK-Eawag_Additional_Specs-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, 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 60 (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: splash10-0bt9-9500000000-1c4ffe992ad73c2e02b0
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
//
