MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008842

3-HEPTANONE; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008842
RECORD_TITLE: 3-HEPTANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

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CH$NAME: 3-HEPTANONE
CH$NAME: BUTYL ETHYL KETONE
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$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-0a6r-9000000000-884a26b430e5a2b0ca43
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  27 11.15 112
  28 6.24 62
  29 45.26 453
  39 4.38 44
  41 18.82 188
  42 2.28 23
  43 10.79 108
  55 3.24 32
  56 1.92 19
  57 99.99 999
  58 3.84 38
  72 20.68 207
  73 1.14 11
  85 29.2 292
  86 1.74 17
  114 11.03 110
  115 3.6 36
//