ACCESSION: MSBNK-EPA-ENTACT_AGILENT001284
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

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$SPLASH: splash10-03di-2900000000-ceedaeebb4dbfa4ad17f
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  41.003288 1.198281 11
  57.034588 7.063547 70
  69.034588 16.152479 161
  111.045153 100.000003 999
//