MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005684

2-HEPTANOL; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005684
RECORD_TITLE: 2-HEPTANOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

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CH$NAME: 2-HEPTANOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₆O
CH$EXACT_MASS: 116.12012
CH$SMILES: CCCCCC(C)O
CH$IUPAC: InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
CH$LINK: INCHIKEY CETWDUZRCINIHU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1047158

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AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-0002-9000000000-65da12d76f6592d5f8cd
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  27 1.94 19
  29 5.03 50
  31 1.34 13
  41 10.47 105
  42 4.4 44
  43 12.78 128
  44 11.4 114
  45 99.99 999
  46 3.72 37
  55 24.11 241
  56 9.6 96
  57 10.79 108
  58 1.08 11
  59 1.1 11
  69 4.21 42
  70 9.58 96
  71 1.8 18
  83 18.76 188
  84 1.18 12
  98 10.92 109
  99 4.59 46
  101 8.85 89
  115 1.21 12
  116 0.1 1
//