ACCESSION: MSBNK-CASMI_2016-SM883903
RECORD_TITLE: 4-(Dimethylamino)pyridine; 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 8839

CH$NAME: 4-(Dimethylamino)pyridine
CH$NAME: 4-Dimethylaminopyridine
CH$NAME: N,N-dimethylpyridin-4-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₀N₂
CH$EXACT_MASS: 122.08440
CH$SMILES: CN(C)C1=CC=NC=C1
CH$IUPAC: InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3
CH$LINK: CAS 1122-58-3
CH$LINK: PUBCHEM CID:14284
CH$LINK: INCHIKEY VHYFNPMBLIVWCW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13646
CH$LINK: COMPTOX DTXSID0044369

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

MS$FOCUSED_ION: BASE_PEAK 123.0915
MS$FOCUSED_ION: PRECURSOR_M/Z 123.0917
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$SPLASH: splash10-00di-0900000000-4461babfc9755323a338
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0414 C5H5N+ 1 79.0417 -2.72
  80.0494 C5H6N+ 1 80.0495 -1.04
  107.0602 C6H7N2+ 1 107.0604 -1.82
  108.0681 C6H8N2+ 1 108.0682 -1.09
  123.0914 C7H11N2+ 1 123.0917 -2.07
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  79.0414 1767018.1 2
  80.0494 4290446.5 5
  107.0602 4696611 6
  108.0681 7461184.5 10
  123.0914 744835392 999
//