MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009756

3-HEPTANONE; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009756
RECORD_TITLE: 3-HEPTANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S 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$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

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MS$FOCUSED_ION: ION_TYPE [M]+*

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PK$SPLASH: splash10-0ab9-9100000000-0bdca1841d57cf5f49f6
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  28 1.2 12
  29 31.8 318
  30 1 10
  41 1.95 20
  42 1.3 13
  43 16.8 168
  44 1 10
  55 0.18 2
  56 3.1 31
  57 99.99 999
  58 5.2 52
  60 0.3 3
  71 4 40
  72 57.8 578
  73 3.9 39
  85 7.08 71
  86 4.3 43
  99 1 10
  114 37.6 376
  115 3.3 33
//