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MassBank Record: ET090105

MEX_222.1488_17.1; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

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

ACCESSION: ET090105
RECORD_TITLE: MEX_222.1488_17.1; LC-ESI-QFT; MS2; CE: 75; 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 901

CH$NAME: MEX_222.1488_17.1
CH$NAME: Mexiletine acetate
CH$NAME: N-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C13H19NO2
CH$EXACT_MASS: 221.1416
CH$SMILES: CC(COc1c(C)cccc1C)NC(C)=O
CH$IUPAC: InChI=1S/C13H19NO2/c1-9-6-5-7-10(2)13(9)16-8-11(3)14-12(4)15/h5-7,11H,8H2,1-4H3,(H,14,15)
CH$LINK: CAS 91452-27-6
CH$LINK: PUBCHEM CID:567741
CH$LINK: INCHIKEY DNSFMKGQWLZMOJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 493593
CH$LINK: COMPTOX DTXSID20340814

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 16.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 222.1489
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$SPLASH: splash10-0a4i-9200000000-8485c4eb99e5f8814272
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.3
  58.0651 C3H8N+ 1 58.0651 -0.61
  60.0444 C2H6NO+ 1 60.0444 0
  79.0541 C6H7+ 1 79.0542 -1.85
  91.0544 C7H7+ 1 91.0542 1.46
  93.0696 C7H9+ 1 93.0699 -2.54
  95.0491 C6H7O+ 1 95.0491 -0.64
  100.0756 C5H10NO+ 1 100.0757 -0.8
  103.0541 C8H7+ 1 103.0542 -1.52
  105.0446 C6H5N2+ 1 105.0447 -0.9
  105.0698 C8H9+ 1 105.0699 -0.35
  107.0855 C8H11+ 1 107.0855 -0.16
  121.0647 C8H9O+ 1 121.0648 -0.84
  123.0803 C8H11O+ 1 123.0804 -1.15
  135.0801 C9H11O+ 1 135.0804 -2.45
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0023 52616.8 3
  58.0651 14855257 999
  60.0444 100483.3 6
  79.0541 108403.6 7
  91.0544 46310.3 3
  93.0696 25703.8 1
  95.0491 40442.1 2
  100.0756 4336336 291
  103.0541 62123.8 4
  105.0446 21097.4 1
  105.0698 327333.5 22
  107.0855 18918.4 1
  121.0647 146475.5 9
  123.0803 19231.8 1
  135.0801 32579.8 2
//

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