ACCESSION: MSBNK-Eawag_Additional_Specs-ET090205
RECORD_TITLE: MEX_236.1645_17.7; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 17.3 min
AC$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-9200000000-ce2a2008a71be2ffcdbf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.79
56.0495 C3H6N+ 1 56.0495 -0.46
57.0335 C3H5O+ 1 57.0335 0.68
57.0699 C4H9+ 1 57.0699 0.58
58.0652 C3H8N+ 1 58.0651 0.59
59.0491 C3H7O+ 1 59.0491 -1.55
67.0544 C5H7+ 1 67.0542 2.29
74.0597 C3H8NO+ 1 74.06 -4.46
79.0544 C6H7+ 1 79.0542 2.57
91.0544 C7H7+ 1 91.0542 2.23
93.07 C7H9+ 1 93.0699 1.65
95.0491 C6H7O+ 1 95.0491 -0.43
103.054 C8H7+ 1 103.0542 -1.81
105.0699 C8H9+ 1 105.0699 0.03
114.0914 C6H12NO+ 1 114.0913 0.17
121.0648 C8H9O+ 1 121.0648 -0.26
135.0808 C9H11O+ 1 135.0804 2.8
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
55.0543 885.6 2
56.0495 3913.8 9
57.0335 79733.9 191
57.0699 4697.8 11
58.0652 415404.8 999
59.0491 1215.2 2
67.0544 930.7 2
74.0597 2795.2 6
79.0544 4650.5 11
91.0544 1698.9 4
93.07 1387.7 3
95.0491 1614.5 3
103.054 1484.9 3
105.0699 18182.8 43
114.0914 108768.3 261
121.0648 9444.1 22
135.0808 1958.8 4
//
