ACCESSION: MSBNK-UFZ-WANA044225AF82PH
RECORD_TITLE: 2,6-Xylidine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-2900000000-2da1adc52d32fae52c2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -2.99
  79.054 C6H7+ 1 79.0542 -2.87
  94.0649 C6H8N+ 1 94.0651 -2.5
  103.0541 C8H7+ 1 103.0542 -1.41
  105.0696 C8H9+ 1 105.0699 -2.4
  106.0648 C7H8N+ 1 106.0651 -3.15
  107.0726 C7H9N+ 1 107.073 -3.12
  120.0806 C8H10N+ 1 120.0808 -1.64
  122.0961 C8H12N+ 1 122.0964 -2.36
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.0383 471441.7 139
  79.054 1011842.8 299
  94.0649 4940 1
  103.0541 613661.9 181
  105.0696 3371697.8 999
  106.0648 86189.9 25
  107.0726 1045772.9 309
  120.0806 30666.2 9
  122.0961 1023339.1 303
//