ACCESSION: MSBNK-Eawag_Additional_Specs-ET090701
RECORD_TITLE: MEX_208.1332_16.9; LC-ESI-QFT; MS2; CE: 15; 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 Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 907

CH$NAME: MEX_208.1332_16.9
CH$NAME: N-formylmexiletine
CH$NAME: N-[1-(2,6-dimethylphenoxy)propan-2-yl]formamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₂H₁₇NO₂
CH$EXACT_MASS: 207.1259
CH$SMILES: CC(COc1c(C)cccc1C)NC=O
CH$IUPAC: InChI=1S/C12H17NO2/c1-9-5-4-6-10(2)12(9)15-7-11(3)13-8-14/h4-6,8,11H,7H2,1-3H3,(H,13,14)
CH$LINK: PUBCHEM CID:54461473
CH$LINK: INCHIKEY XBXKOKJLEVOCTF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60891592

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 16.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 208.1332
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$SPLASH: splash10-000i-9000000000-09d3aef2c1674ff11f91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.07
  59.0491 C3H7O+ 1 59.0491 0.15
  73.0648 C4H9O+ 1 73.0648 -0.43
  86.06 C4H8NO+ 1 86.06 -0.24
  87.0439 C4H7O2+ 1 87.0441 -1.22
  101.0597 C5H9O2+ 1 101.0597 -0.16
  163.1121 C11H15O+ 1 163.1117 2.26
  180.1384 C11H18NO+ 1 180.1383 0.55
  208.1341 C12H18NO2+ 1 208.1332 4.06
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.0651 47966.4 123
  59.0491 8387.5 21
  73.0648 7076.4 18
  86.06 389426.7 999
  87.0439 969 2
  101.0597 1665.8 4
  163.1121 3668.1 9
  180.1384 13407.4 34
  208.1341 15798.3 40
//