MassBank Record: UA007301



 2,6-Xylidine; LC-ESI-QFT; MS2; CE: 61.67%; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA007301
RECORD_TITLE: 2,6-Xylidine; LC-ESI-QFT; MS2; CE: 61.67%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 73

CH$NAME: 2,6-Xylidine CH$NAME: 2,6-Dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H11N CH$EXACT_MASS: 121.0891 CH$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: CAS 87-62-7 CH$LINK: CHEBI 28738 CH$LINK: KEGG C11004 CH$LINK: PUBCHEM CID:6896 CH$LINK: INCHIKEY UFFBMTHBGFGIHF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6630
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 61.67 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 16.177 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 122.0962 MS$FOCUSED_ION: PRECURSOR_M/Z 122.0964 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-5z00000000-909d1c88363b98e54b2d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 3.55 77.0386 C6H5+ 1 77.0386 -0.13 79.0542 C6H7+ 1 79.0542 -0.06 95.0491 C6H7O+ 1 95.0491 -0.02 103.0542 C8H7+ 1 103.0542 0.06 105.0699 C8H9+ 1 105.0699 0.15 106.0651 C7H8N+ 1 106.0651 0.02 107.073 C7H9N+ 1 107.073 0.12 122.0964 C8H12N+ 1 122.0964 0.11 133.076 C8H9N2+ 1 133.076 -0.05 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 53.0388 2336983.5 16 77.0386 7297371 52 79.0542 26272716 188 95.0491 6735809.5 48 103.0542 15544354 111 105.0699 80533336 578 106.0651 4613459 33 107.073 43517828 312 122.0964 139011856 999 133.076 2334656.5 16 //