ACCESSION: MSBNK-CASMI_2016-SM806602
RECORD_TITLE: 2,4,6-Trimethylpyridine; 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 8066

CH$NAME: 2,4,6-Trimethylpyridine
CH$NAME: 2,4,6-trimethylpyridin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁N
CH$EXACT_MASS: 121.08915
CH$SMILES: CC1=CC(C)=NC(C)=C1
CH$IUPAC: InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3
CH$LINK: CAS 108-75-8
CH$LINK: PUBCHEM CID:7953
CH$LINK: INCHIKEY BWZVCCNYKMEVEX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21106174
CH$LINK: COMPTOX DTXSID1051561

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 0.493 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 122.0963
MS$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$SPLASH: splash10-00di-0900000000-7777768790030831a03e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 0.14
  81.0699 C6H9+ 1 81.0699 -0.01
  106.065 C7H8N+ 1 106.0651 -1.15
  107.0728 C7H9N+ 1 107.073 -1.56
  121.0887 C8H11N+ 1 121.0886 0.95
  122.0964 C8H12N+ 1 122.0964 -0.17
  124.0756 C7H10NO+ 1 124.0757 -1.07
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  79.0542 733249.6 3
  81.0699 520645.3 2
  106.065 302187.6 1
  107.0728 612868.1 2
  121.0887 429672.6 1
  122.0964 223113008 999
  124.0756 311515.4 1
//