MassBank Record: MSBNK-EPA-ENTACT_AGILENT001288

1,3-Cyclohexanedione; ESI-QTOF; MS2; CE: 20; [M-H]-

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ACCESSION: MSBNK-EPA-ENTACT_AGILENT001288
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

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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

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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 20

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

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PK$SPLASH: splash10-0cdi-9300000000-358d946b9f56adefc948
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  41.003288 32.177428 321
  43.018938 2.096787 20
  57.034588 99.999999 999
  68.998203 3.557199 35
  69.034588 99.511952 994
  96.021678 2.570985 25
  111.045153 88.389207 883
//