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MassBank Record: TUE00021

2,6-Xylidine; LC-ESI-QTOF; MS2; CE: 10.0V; [M+H]+

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

ACCESSION: TUE00021
RECORD_TITLE: 2,6-Xylidine; LC-ESI-QTOF; MS2; CE: 10.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 2,6-Xylidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H11N
CH$EXACT_MASS: 121.08915
CH$SMILES: Cc1cccc(c1N)C
CH$IUPAC: InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3
CH$LINK: INCHIKEY UFFBMTHBGFGIHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6630
CH$LINK: COMPTOX DTXSID8026307

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate

MS$FOCUSED_ION: PRECURSOR_M/Z 122.09643
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-00di-0900000000-f0e30e85859e03c08f00
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  77.0382 200 24
  79.0545 287 34
  103.0545 74 9
  105.0700 2104 250
  107.0728 1134 135
  122.0964 8415 999
//

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