ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008680
RECORD_TITLE: HEPTANAL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: HEPTANAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₄O
CH$EXACT_MASS: 114.10447
CH$SMILES: CCCCCCC=O
CH$IUPAC: InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
CH$LINK: INCHIKEY FXHGMKSSBGDXIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0021597

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

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0006-9000000000-aedf02ade0aa5bd82d71
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  15 4.06 41
  26 4.64 46
  27 61.85 619
  28 6.16 62
  29 61.41 614
  30 1.74 17
  31 2.18 22
  38 2.07 21
  39 38.34 383
  40 4.26 43
  41 89.16 892
  42 53.62 536
  43 79.7 797
  44 99.99 999
  45 21.66 217
  50 1.3 13
  51 2.49 25
  52 1.09 11
  53 5.14 51
  54 5.91 59
  55 53.57 536
  56 6.01 60
  57 46.36 464
  58 4.38 44
  67 6.73 67
  68 15.54 155
  69 4.11 41
  70 78.96 790
  71 22.56 226
  72 6.78 68
  81 16.64 166
  82 1.14 11
  85 2.94 29
  86 13.28 133
  95 1.3 13
  96 8.84 88
  114 1.1 11
//