ACCESSION: MSBNK-EPA-ENTACT_AGILENT001286
RECORD_TITLE: 1,3-Cyclohexanedione; ESI-QTOF; MS2; CE: 40; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 111.0451530481
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9000000000-479a2635dd111a44cb6a
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  41.003288 100.000002 999
  41.039674 1.144732 11
  43.018938 1.466444 14
  51.024024 2.035192 20
  57.034588 21.449039 214
  68.998203 2.833229 28
  69.034588 5.323463 53
//