ACCESSION: MSBNK-EPA-ENTACT_AGILENT001283
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-0006-9000000000-6319aafa098d711dd5cd
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  31.017841 1.873856 18
  39.022927 55.736577 556
  39.044056 1.011951 10
  41.038577 93.642525 935
  41.059706 1.537534 15
  42.010016 2.042619 20
  43.017841 99.999998 999
  43.054227 1.015483 10
  44.997106 1.570044 15
  45.033491 4.3535 43
  51.022927 33.621118 335
  52.030752 5.161857 51
  53.038577 3.267479 32
  55.017841 60.087676 600
  55.054227 8.147996 81
  57.033491 2.473014 24
  65.038577 22.075055 220
  66.046402 1.167251 11
  67.054227 13.689144 136
  71.012756 26.425367 263
  77.038577 24.648534 246
  77.059706 1.947102 19
  81.033491 2.33291 23
  82.041316 3.259909 32
  95.049141 1.908346 19
  113.059706 1.040847 10
//