MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006453

3-HEPTANONE; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006453
RECORD_TITLE: 3-HEPTANONE; 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$NAME: 3-HEPTANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₄O
CH$EXACT_MASS: 114.10447
CH$SMILES: CCCCC(=O)CC
CH$IUPAC: InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
CH$LINK: INCHIKEY NGAZZOYFWWSOGK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2047438

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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$SPLASH: splash10-0a6r-9000000000-40ada3eeb51322d0129f
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  15 1.55 16
  26 2.49 25
  27 24.99 250
  28 6.36 64
  29 59.07 591
  30 1.12 11
  39 9.57 96
  41 27.33 273
  42 4.18 42
  43 10.83 108
  53 1.3 13
  55 4.15 42
  56 2.46 25
  57 99.99 999
  58 4.15 42
  72 23.6 236
  73 1.25 13
  85 33.12 331
  86 1.64 16
  114 12.86 129
  115 1.04 10
//