ACCESSION: MSBNK-CASMI_2016-SM816201
RECORD_TITLE: 2,2-Dipyridyl; 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 8162

CH$NAME: 2,2-Dipyridyl
CH$NAME: 2,2`-Bipyridine
CH$NAME: 2-pyridin-2-ylpyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈N₂
CH$EXACT_MASS: 156.06875
CH$SMILES: C1=CC=C(N=C1)C1=CC=CC=N1
CH$IUPAC: InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H
CH$LINK: CAS 366-18-7
CH$LINK: CHEBI 30351
CH$LINK: PUBCHEM CID:1474
CH$LINK: INCHIKEY ROFVEXUMMXZLPA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13867714
CH$LINK: COMPTOX DTXSID9040635

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

MS$FOCUSED_ION: BASE_PEAK 157.0758
MS$FOCUSED_ION: PRECURSOR_M/Z 157.076
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$SPLASH: splash10-0a4i-0900000000-9fab6b7b9aed9de0d5ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0336 C5H4N+ 1 78.0338 -2.67
  96.0443 C5H6NO+ 1 96.0444 -0.81
  130.065 C9H8N+ 1 130.0651 -1.01
  156.0684 C10H8N2+ 1 156.0682 1.31
  157.0759 C10H9N2+ 1 157.076 -0.81
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  78.0336 338438.8 2
  96.0443 416973 3
  130.065 1968059.6 14
  156.0684 209338.4 1
  157.0759 133649408 999
//