ACCESSION: MSBNK-UFZ-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$LINK: CHEMSPIDER 6630
CH$LINK: COMPTOX DTXSID8026307

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$MASS_SPECTROMETRY: COLLISION_ENERGY 61.67 % (nominal)
AC$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$SPLASH: splash10-05fr-1900000000-909d1c88363b98e54b2d
PK$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
//