ACCESSION: MSBNK-UFZ-UF414602
RECORD_TITLE: 2,6-Xylidine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4146

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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.256 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1334
MS$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 2.2.1

PK$SPLASH: splash10-0a4i-1900000000-1242019b90e4219be009
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0389 C6H5+ 1 77.0386 3.68
  79.0545 C6H7+ 1 79.0542 3.85
  105.0703 C8H9+ 1 105.0699 3.8
  106.0655 C7H8N+ 1 106.0651 3.55
  107.0733 C7H9N+ 1 107.073 3.49
  120.0814 C8H10N+ 1 120.0808 4.95
  122.0969 C8H12N+ 1 122.0964 4.13
  133.0766 C8H9N2+ 1 133.076 4.46
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  77.0389 75125.2 76
  79.0545 180001.6 182
  105.0703 987044.1 999
  106.0655 16893.5 17
  107.0733 308670.5 312
  120.0814 8207.1 8
  122.0969 450933.7 456
  133.0766 30145.9 30
//