ACCESSION: MSBNK-Eawag-EQ301004
RECORD_TITLE: Mexiletine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a4i-9500000000-b5f13a7a078d1c192691
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.43
  58.0652 C3H8N+ 1 58.0651 1.11
  67.9892 C3O2+ 1 67.9893 -0.6
  77.0385 C6H5+ 1 77.0386 -1.12
  79.0542 C6H7+ 1 79.0542 0.17
  91.0542 C7H7+ 1 91.0542 -0.18
  93.0699 C7H9+ 1 93.0699 -0.29
  95.0491 C6H7O+ 1 95.0491 -0.64
  103.0542 C8H7+ 1 103.0542 -0.06
  105.0699 C8H9+ 1 105.0699 -0.16
  107.0855 C8H11+ 1 107.0855 -0.34
  109.0647 C7H9O+ 1 109.0648 -0.47
  119.0855 C9H11+ 1 119.0855 -0.56
  121.0648 C8H9O+ 1 121.0648 -0.26
  122.0725 C8H10O+ 1 122.0726 -0.87
  123.0804 C8H11O+ 1 123.0804 -0.5
  130.0777 C10H10+ 1 130.0777 -0.17
  133.076 C8H9N2+ 1 133.076 0.04
  135.0804 C9H11O+ 1 135.0804 -0.38
  135.1167 C10H15+ 1 135.1168 -1.01
  145.1012 C11H13+ 1 145.1012 0.3
  163.1116 C11H15O+ 1 163.1117 -0.87
  180.138 C11H18NO+ 1 180.1383 -1.39
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0023 2291405 7
  58.0652 320451085 999
  67.9892 364358.1 1
  77.0385 1204853.4 3
  79.0542 12430017.4 38
  91.0542 3665476.4 11
  93.0699 3426516.8 10
  95.0491 4010760.5 12
  103.0542 7121205.2 22
  105.0699 95992191.1 299
  107.0855 6382985.2 19
  109.0647 362466.9 1
  119.0855 808490.2 2
  121.0648 52866363.7 164
  122.0725 999127.7 3
  123.0804 13015127.9 40
  130.0777 332683.4 1
  133.076 3390963.1 10
  135.0804 11888080.6 37
  135.1167 724889.3 2
  145.1012 348354.6 1
  163.1116 3433071.7 10
  180.138 343365.1 1
//