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MassBank Record: ET090703

MEX_208.1332_16.9; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ET090703
RECORD_TITLE: MEX_208.1332_16.9; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-000i-9000000000-448dcbbf808e7e41038c
PK$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
  73.0647 C4H9O+ 1 73.0648 -1.66
  86.06 C4H8NO+ 1 86.06 -0.58
  91.0539 C7H7+ 1 91.0542 -3.7
  101.0597 C5H9O2+ 1 101.0597 -0.26
  105.0699 C8H9+ 1 105.0699 0.13
  121.0648 C8H9O+ 1 121.0648 0.32
  123.0806 C8H11O+ 1 123.0804 1.13
  149.0599 C9H9O2+ 1 149.0597 1.57
  163.1115 C11H15O+ 1 163.1117 -1.24
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0651 114627.3 439
  59.0491 7353.2 28
  73.0647 6202.4 23
  86.06 260368.8 999
  91.0539 855.9 3
  101.0597 1191.9 4
  105.0699 5256.9 20
  121.0648 4195.6 16
  123.0806 1015.6 3
  149.0599 4135.1 15
  163.1115 4341.8 16
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