ACCESSION: MSBNK-Eawag-EQ301006
RECORD_TITLE: Mexiletine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-9400000000-d740cc5fc7a9b2b380a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.81
  53.0387 C4H5+ 1 53.0386 3.08
  53.9976 C2NO+ 1 53.9974 2.22
  58.0652 C3H8N+ 1 58.0651 1.62
  65.0386 C5H5+ 1 65.0386 0.05
  67.9893 C3O2+ 1 67.9893 0.58
  77.0386 C6H5+ 1 77.0386 0.04
  79.0542 C6H7+ 1 79.0542 0.3
  91.0542 C7H7+ 1 91.0542 -0.18
  93.0699 C7H9+ 1 93.0699 -0.18
  95.0491 C6H7O+ 1 95.0491 0.09
  103.0542 C8H7+ 1 103.0542 0.13
  105.0699 C8H9+ 1 105.0699 -0.06
  107.049 C7H7O+ 1 107.0491 -0.85
  107.0855 C8H11+ 1 107.0855 0.22
  109.0647 C7H9O+ 1 109.0648 -0.56
  117.0698 C9H9+ 1 117.0699 -0.31
  119.0856 C9H11+ 1 119.0855 0.45
  121.0648 C8H9O+ 1 121.0648 -0.09
  122.0725 C8H10O+ 1 122.0726 -0.95
  123.0804 C8H11O+ 1 123.0804 0.07
  130.0776 C10H10+ 1 130.0777 -0.94
  135.0804 C9H11O+ 1 135.0804 -0.68
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0023 3493054.5 28
  53.0387 1031746.7 8
  53.9976 165909.3 1
  58.0652 123757302.7 999
  65.0386 850364.4 6
  67.9893 485171.7 3
  77.0386 4896864.9 39
  79.0542 48887701 394
  91.0542 15947284.6 128
  93.0699 5258532 42
  95.0491 34030348.4 274
  103.0542 25903378.4 209
  105.0447 8413010.654 67
  105.0699 58520393.6 472
  107.049 389457.9 3
  107.0855 2129957.8 17
  109.0647 409633.8 3
  117.0698 273932.8 2
  119.0856 264494.1 2
  121.0648 17390832.1 140
  122.0725 360392.4 2
  123.0804 721040 5
  130.0776 367820.5 2
  135.0804 2252702.9 18
//