MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006450

3-METHYL-2-PENTANONE; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006450
RECORD_TITLE: 3-METHYL-2-PENTANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

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CH$NAME: 3-METHYL-2-PENTANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₂O
CH$EXACT_MASS: 100.08882
CH$SMILES: CCC(C)C(C)=O
CH$IUPAC: InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3
CH$LINK: INCHIKEY UIHCLUNTQKBZGK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021634

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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$SPLASH: splash10-0006-9000000000-483a4c54fd68764bd59e
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  15 4.68 47
  26 1.64 16
  27 11.78 118
  28 3.92 39
  29 22.47 225
  38 1.02 10
  39 9.82 98
  41 30.01 300
  42 3.57 36
  43 99.99 999
  44 1.88 19
  45 1 10
  51 1.11 11
  53 1.24 12
  55 3.2 32
  56 11.18 112
  57 33.8 338
  58 1.53 15
  71 1.17 12
  72 24.09 241
  85 4.55 46
  100 8.28 83
//