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MassBank Record: ET080201

LID_207.1492_9.6; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+

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

ACCESSION: ET080201
RECORD_TITLE: LID_207.1492_9.6; 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 Transformation product with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 802

CH$NAME: LID_207.1492_9.6
CH$NAME: N-desethyllidocaine
CH$NAME: N-(2,6-dimethylphenyl)-2-(ethylamino)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C12H18N2O
CH$EXACT_MASS: 206.1419
CH$SMILES: CCNCC(=O)NC1=C(C)C=CC=C1C
CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)
CH$LINK: CAS 7728-40-7
CH$LINK: CHEBI 222828
CH$LINK: KEGG C16561
CH$LINK: PUBCHEM CID:24415
CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 22824
CH$LINK: COMPTOX DTXSID60228006

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 9.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 207.149
MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492
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$SPLASH: splash10-0a4i-9000000000-a6cf1e8df202b640df69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0654 C3H8N+ 1 58.0651 4.72
  73.0648 C4H9O+ 1 73.0648 -0.57
  105.0699 C8H9+ 1 105.0699 0.41
  107.0729 C7H9N+ 1 107.073 -0.85
  122.0962 C8H12N+ 1 122.0964 -1.93
  123.0803 C8H11O+ 1 123.0804 -1.15
  132.0805 C9H10N+ 1 132.0808 -1.94
  134.0963 C9H12N+ 1 134.0964 -1.16
  150.091 C9H12NO+ 1 150.0913 -2.33
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.0654 12936866 999
  73.0648 63447.2 4
  105.0699 67981.5 5
  107.0729 83767.4 6
  122.0962 432081.1 33
  123.0803 65367 5
  132.0805 62974.6 4
  134.0963 14117.3 1
  150.091 103946.3 8
//

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