MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009755

2-HEPTANONE; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009755
RECORD_TITLE: 2-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$NAME: 2-HEPTANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₄O
CH$EXACT_MASS: 114.10447
CH$SMILES: CCCCCC(C)=O
CH$IUPAC: InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
CH$LINK: INCHIKEY CATSNJVOTSVZJV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021916

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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$SPLASH: splash10-0a4i-9000000000-91a94dcd78168a9329dd
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  29 3.9 39
  41 4.9 49
  42 1.3 13
  43 7.11 71
  44 2.2 22
  45 7.1 71
  55 3.9 39
  56 0.24 2
  57 6.7 67
  58 99.99 999
  59 18.3 183
  69 0.21 2
  70 1.5 15
  71 17.6 176
  72 5.7 57
  83 0.12 1
  85 5.9 59
  87 1.1 11
  99 4.8 48
  114 1.57 16
  115 2 20
//