MassBank Record: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00021
ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-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
//
system version 2.2.6-SNAPSHOT