ACCESSION: MSBNK-UFZ-WANA0442213166PH
RECORD_TITLE: 2,6-Xylidine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 2,6-Xylidine
CH$NAME: 2,6-dimethylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁N
CH$EXACT_MASS: 121.089149352
CH$SMILES: CC1=CC=CC(C)=C1N
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.520 min

MS$FOCUSED_ION: BASE_PEAK 122.0965
MS$FOCUSED_ION: PRECURSOR_M/Z 122.0964
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25150082
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 3.11.2

PK$SPLASH: splash10-0ab9-0900000000-6d70e89930f7eb868293
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -3.28
  79.054 C6H7+ 1 79.0542 -2.87
  94.065 C6H8N+ 1 94.0651 -1.04
  103.0541 C8H7+ 1 103.0542 -1.48
  105.0696 C8H9+ 1 105.0699 -2.33
  106.0648 C7H8N+ 1 106.0651 -2.64
  107.0726 C7H9N+ 1 107.073 -3.12
  120.0806 C8H10N+ 1 120.0808 -1.39
  122.0961 C8H12N+ 1 122.0964 -2.55
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.0383 102587.1 25
  79.054 415797.1 102
  94.065 5210.7 1
  103.0541 234062.6 57
  105.0696 4071264 999
  106.0648 21860.5 5
  107.0726 1273782.9 312
  120.0806 37234.7 9
  122.0961 3894747 955
//