ACCESSION: MSBNK-EPA-ENTACT_AGILENT001285
RECORD_TITLE: 1,3-Cyclohexanedione; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-03di-9400000000-99aeed2b8ddb22a77d3f
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  39.022927 1.115158 11
  41.038577 16.149016 161
  43.017841 32.787177 327
  43.054227 1.404989 14
  55.017841 48.697597 486
  55.054227 3.274813 32
  57.033491 2.887101 28
  57.069877 2.119586 21
  65.038577 7.813916 78
  67.054227 28.7774 287
  71.012756 33.979496 339
  71.049141 7.168315 71
  77.038577 10.187197 101
  82.041316 1.494004 14
  83.049141 2.378515 23
  95.049141 11.844108 118
  111.044056 1.165876 11
  113.059706 100.000004 999
//