ACCESSION: MSBNK-Eawag-EQ301003
RECORD_TITLE: Mexiletine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0a4i-9400000000-c5920fd67439f418b86f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.24
  58.0652 C3H8N+ 1 58.0651 1.11
  77.0384 C6H5+ 1 77.0386 -1.64
  79.0542 C6H7+ 1 79.0542 -0.08
  91.0541 C7H7+ 1 91.0542 -0.95
  93.0698 C7H9+ 1 93.0699 -1.04
  95.0492 C6H7O+ 1 95.0491 0.51
  103.0542 C8H7+ 1 103.0542 -0.26
  105.0699 C8H9+ 1 105.0699 -0.16
  107.0855 C8H11+ 1 107.0855 0.03
  121.0648 C8H9O+ 1 121.0648 -0.18
  122.0727 C8H10O+ 1 122.0726 0.44
  123.0804 C8H11O+ 1 123.0804 -0.5
  133.076 C8H9N2+ 1 133.076 -0.04
  135.0804 C9H11O+ 1 135.0804 -0.23
  135.1168 C10H15+ 1 135.1168 -0.35
  145.1012 C11H13+ 1 145.1012 0.44
  163.1117 C11H15O+ 1 163.1117 -0.32
  180.1383 C11H18NO+ 1 180.1383 0.11
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0023 1436105 3
  58.0652 382502325.4 999
  77.0384 991382.6 2
  79.0542 4364551.4 11
  91.0541 1270912.7 3
  93.0698 1752967.3 4
  95.0492 1805323.5 4
  103.0542 1969003.2 5
  105.0699 62975088.6 164
  107.0855 6050089.3 15
  121.0648 52927244.7 138
  122.0727 792692.3 2
  123.0804 18626743.6 48
  133.076 5051234.5 13
  135.0804 14948165.7 39
  135.1168 1763201.4 4
  145.1012 987765.6 2
  163.1117 11737532.5 30
  180.1383 3117705 8
//