ACCESSION: MSBNK-EPA-ENTACT_AGILENT000823
RECORD_TITLE: 4,4'-Propane-1,3-diyldipyridine; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4,4'-Propane-1,3-diyldipyridine
CH$NAME: DTXSID6044852
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₄N₂
CH$EXACT_MASS: 198.1156984614
CH$SMILES: C(CCC1C=CN=CC=1)C1C=CN=CC=1
CH$IUPAC: InChI=1S/C13H14N2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h4-11H,1-3H2
CH$LINK: CAS 17252-51-6
CH$LINK: INCHIKEY OGNCVVRIKNGJHQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:87019

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 199.1229749131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-052f-9400000000-67426b3bb97de208cb94
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.038577 1.804212 18
  66.046402 4.665908 46
  67.041651 5.595707 55
  77.038577 1.929926 19
  78.033826 2.367585 23
  79.041651 10.425824 104
  80.049476 5.724274 57
  92.049476 7.735026 77
  93.057301 100 999
  94.065126 1.137613 11
  106.065126 62.833069 627
  107.072951 2.69039 26
//