MassBank Record: SM816201



 2,2-Dipyridyl; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 13867714
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //