ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008765
RECORD_TITLE: HEPTANAL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: UOEH
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$LINK: CAS 111-71-7
CH$LINK: INCHIKEY FXHGMKSSBGDXIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0021597

AC$INSTRUMENT: HP 5970
AC$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$SPLASH: splash10-0006-9000000000-a85809c1e2c6b7471781
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  37 1.4 14
  38 4.51 45
  39 51.08 511
  40 9.34 93
  41 99.99 999
  42 55.55 556
  43 87.81 878
  44 90.95 910
  45 18.93 189
  46 0.59 6
  50 2.09 21
  51 3.22 32
  52 1.38 14
  53 6.93 69
  54 8.33 83
  55 57.23 572
  56 7.81 78
  57 50.52 505
  58 5.24 52
  63 0.59 6
  65 1.12 11
  66 1.33 13
  67 9.07 91
  68 14.87 149
  70 71.86 719
  71 21.74 217
  72 9.07 91
  73 0.71 7
  76 0.91 9
  77 0.49 5
  79 0.81 8
  81 19.88 199
  82 1.61 16
  83 0.73 7
  85 3.44 34
  86 12.6 126
  87 0.75 8
  95 1.42 14
  96 9.19 92
  114 0.76 8
//