ACCESSION: MSBNK-Eawag-EQ301002
RECORD_TITLE: Mexiletine; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0a4i-9300000000-76838bfcf2fd2b0e2b17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.11
  79.0542 C6H7+ 1 79.0542 0.04
  105.0699 C8H9+ 1 105.0699 -0.06
  107.0855 C8H11+ 1 107.0855 -0.06
  121.0648 C8H9O+ 1 121.0648 -0.18
  123.0804 C8H11O+ 1 123.0804 -0.58
  133.0761 C8H9N2+ 1 133.076 0.19
  135.0804 C9H11O+ 1 135.0804 -0.45
  135.1169 C10H15+ 1 135.1168 0.24
  145.1012 C11H13+ 1 145.1012 0.37
  163.1117 C11H15O+ 1 163.1117 -0.32
  180.1382 C11H18NO+ 1 180.1383 -0.34
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.0652 477830383.3 999
  79.0542 721970.3 1
  105.0699 14173406.1 29
  107.0855 4269566.2 8
  121.0648 32889875.4 68
  123.0804 9743448.7 20
  133.0761 2718651.9 5
  135.0804 11626267.9 24
  135.1169 3018714.3 6
  145.1012 967943.7 2
  163.1117 49324266.3 103
  180.1382 67332414.7 140
//