ACCESSION: MSBNK-Eawag_Additional_Specs-ET090001
RECORD_TITLE: MEX_180.1383_11.9; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 900

CH$NAME: MEX_180.1383_11.9
CH$NAME: Mexiletine
CH$NAME: 1-(2,6-dimethylphenoxy)propan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C₁₁H₁₇NO
CH$EXACT_MASS: 179.1310
CH$SMILES: CC(N)COc1c(C)cccc1C
CH$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$LINK: CAS 94991-73-8
CH$LINK: CHEBI 6916
CH$LINK: KEGG D08215
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.3 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: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.7

PK$SPLASH: splash10-0a4i-9400000000-94985b5db6692d615971
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0698 C8H9+ 1 105.0699 -0.83
  107.0855 C8H11+ 1 107.0855 -0.06
  121.0647 C8H9O+ 1 121.0648 -1.17
  123.0803 C8H11O+ 1 123.0804 -0.99
  133.0759 C8H9N2+ 1 133.076 -1.01
  135.0804 C9H11O+ 1 135.0804 -0.68
  135.1165 C10H15+ 1 135.1168 -2.2
  145.1011 C11H13+ 1 145.1012 -0.32
  163.1116 C11H15O+ 1 163.1117 -1.05
  180.1381 C11H18NO+ 1 180.1383 -1.11
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0654 15627584 999
  105.0698 324940.6 20
  107.0855 98322 6
  121.0647 779977.8 49
  123.0803 276180.6 17
  133.0759 55185.3 3
  135.0804 286606.2 18
  135.1165 74900 4
  145.1011 40549.2 2
  163.1116 1744752.8 111
  180.1381 3794976.2 242
//