ACCESSION: MSBNK-EPA-ENTACT_AGILENT001287
RECORD_TITLE: 1,3-Cyclohexanedione; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 1,3-Cyclohexanedione
CH$NAME: DTXSID1044433
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₈O₂
CH$EXACT_MASS: 112.0524294998
CH$SMILES: O=C1CC(=O)CCC1
CH$IUPAC: InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
CH$LINK: CAS 504-02-9
CH$LINK: INCHIKEY HJSLFCCWAKVHIW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10434

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 10

MS$FOCUSED_ION: PRECURSOR_M/Z 113.0597059515
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03di-1900000000-b1e66b44f7483e48d6b3
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  43.017841 2.560781 25
  55.017841 3.294988 32
  67.054227 1.896515 18
  71.012756 2.403222 24
  95.049141 1.653626 16
  113.059706 100.000003 999
//