MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010855

1,3-CYCLOHEXANEDIONE; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010855
RECORD_TITLE: 1,3-CYCLOHEXANEDIONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

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CH$NAME: 1,3-CYCLOHEXANEDIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₈O₂
CH$EXACT_MASS: 112.05243
CH$SMILES: O=C(C1)CC(=O)CC1
CH$IUPAC: InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
CH$LINK: INCHIKEY HJSLFCCWAKVHIW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1044433

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AC$INSTRUMENT: HITACHI M-80B
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

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MS$FOCUSED_ION: ION_TYPE [M]+*

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PK$SPLASH: splash10-0006-9000000000-5c731a79afa8bc756e52
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  14 6.5 65
  15 3 30
  18 1.3 13
  26 5.7 57
  27 16.4 164
  29 3 30
  32 4.1 41
  37 1.4 14
  38 4.5 45
  39 19.2 192
  41 17 170
  42 99.99 999
  43 9.8 98
  50 1.3 13
  51 1.1 11
  53 1.1 11
  55 25.2 252
  56 5.1 51
  69 3.6 36
  70 5.6 56
  83 9.5 95
  84 25.1 251
  85 1.1 11
  112 9.5 95
//