ACCESSION: MSBNK-CASMI_2016-SM882401
RECORD_TITLE: 2,6-Xylidine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8824

CH$NAME: 2,6-Xylidine
CH$NAME: 2,6-Dimethylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁N
CH$EXACT_MASS: 121.08915
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.640 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 153.1021
MS$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 2.3.1

PK$SPLASH: splash10-00di-0900000000-c1cbe274b163a350a4b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.07
  79.0542 C6H7+ 1 79.0542 0.24
  95.0491 C6H7O+ 1 95.0491 -0.21
  103.0542 C8H7+ 1 103.0542 -0.1
  105.0699 C8H9+ 1 105.0699 0.05
  106.0649 C7H8N+ 1 106.0651 -2.23
  107.073 C7H9N+ 1 107.073 0.01
  120.057 C8H8O+ 1 120.057 0.55
  120.0808 C8H10N+ 1 120.0808 -0.07
  122.0964 C8H12N+ 1 122.0964 -0.05
  133.076 C8H9N2+ 1 133.076 0.14
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  77.0385 472637.8 2
  79.0542 3421310 20
  95.0491 472481.6 2
  103.0542 1840410 10
  105.0699 43493848 257
  106.0649 415929 2
  107.073 24737370 146
  120.057 309716.7 1
  120.0808 625256.9 3
  122.0964 168795920 999
  133.076 1843443.1 10
//