ACCESSION: MSBNK-Eawag-EQ301005
RECORD_TITLE: Mexiletine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3010
CH$NAME: Mexiletine
CH$NAME: 1-(2,6-dimethylphenoxy)-2-propanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H17NO
CH$EXACT_MASS: 179.13101
CH$SMILES: O(c1c(cccc1C)C)CC(N)C
CH$IUPAC: InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
CH$LINK: CAS
31828-71-4
CH$LINK: KEGG
C07220
CH$LINK: PUBCHEM
CID:4178
CH$LINK: INCHIKEY
VLPIATFUUWWMKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4034
CH$LINK: COMPTOX
DTXSID8048446
AC$INSTRUMENT: Q Exactive 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$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 180.1382
MS$FOCUSED_ION: PRECURSOR_M/Z 180.1383
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4i-9500000000-24a61cef86793ffcf760
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.81
53.0387 C4H5+ 1 53.0386 2.7
53.9975 C2NO+ 1 53.9974 2.04
58.0652 C3H8N+ 1 58.0651 1.45
65.0385 C5H5+ 1 65.0386 -1.02
67.9892 C3O2+ 1 67.9893 -0.75
77.0386 C6H5+ 1 77.0386 -0.09
79.0542 C6H7+ 1 79.0542 0.17
91.0542 C7H7+ 1 91.0542 -0.07
93.0699 C7H9+ 1 93.0699 0.25
95.0491 C6H7O+ 1 95.0491 -0.01
103.0542 C8H7+ 1 103.0542 0.03
105.0699 C8H9+ 1 105.0699 0.03
107.049 C7H7O+ 1 107.0491 -0.95
107.0855 C8H11+ 1 107.0855 -0.34
109.0648 C7H9O+ 1 109.0648 -0.29
119.0856 C9H11+ 1 119.0855 0.7
121.0648 C8H9O+ 1 121.0648 -0.09
122.0725 C8H10O+ 1 122.0726 -0.71
123.0803 C8H11O+ 1 123.0804 -0.74
130.0781 C10H10+ 1 130.0777 2.83
133.0762 C8H9N2+ 1 133.076 1.02
135.0805 C9H11O+ 1 135.0804 0.06
148.0877 C10H12O+ 1 148.0883 -3.82
163.1119 C11H15O+ 1 163.1117 1.09
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
53.0023 3563238.1 16
53.0387 327333.5 1
53.9975 290943.5 1
58.0652 218192759.7 999
65.0385 234751.8 1
67.9892 406736.3 1
77.0386 3116595.2 14
79.0542 33043565.8 151
91.0542 9688947.5 44
93.0699 5859530.2 26
95.0491 16016484.7 73
103.0542 19383319.8 88
105.0699 101544843.8 464
107.049 375602.6 1
107.0855 3963384 18
109.0648 671159.3 3
119.0856 688353.7 3
121.0648 35940014.9 164
122.0725 1033219.9 4
123.0803 4653114.5 21
130.0781 506505.2 2
133.0762 912885.4 4
135.0805 7371798.9 33
148.0877 235776.4 1
163.1119 314246.8 1
//
