ACCESSION: MSBNK-Eawag_Additional_Specs-ET090702
RECORD_TITLE: MEX_208.1332_16.9; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-000i-9000000000-898d36509e7a3550fde6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.27
  59.0491 C3H7O+ 1 59.0491 -0.53
  73.0648 C4H9O+ 1 73.0648 0.67
  86.06 C4H8NO+ 1 86.06 -0.58
  87.0437 C4H7O2+ 1 87.0441 -4.32
  101.0599 C5H9O2+ 1 101.0597 1.72
  121.0646 C8H9O+ 1 121.0648 -1.83
  123.0807 C8H11O+ 1 123.0804 1.69
  149.0596 C9H9O2+ 1 149.0597 -0.78
  163.1118 C11H15O+ 1 163.1117 0.3
  180.1379 C11H18NO+ 1 180.1383 -2.17
  208.1339 C12H18NO2+ 1 208.1332 3.34
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.0651 74876.6 194
  59.0491 10130.5 26
  73.0648 8478 22
  86.06 383822.3 999
  87.0437 1407 3
  101.0599 1845.8 4
  121.0646 913.6 2
  123.0807 1296.6 3
  149.0596 1088.6 2
  163.1118 4964.4 12
  180.1379 6892.9 17
  208.1339 7291.6 18
//