ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006425
RECORD_TITLE: HEPTYL HEPTANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: HEPTYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₈O₂
CH$EXACT_MASS: 228.20893
CH$SMILES: CCCCCCCOC(=O)CCCCCC
CH$IUPAC: InChI=1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3
CH$LINK: INCHIKEY QOIIBPAJVWFEPE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80211450

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$SPLASH: splash10-0a4l-9100000000-a7738627837f6b952746
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  27 21.96 220
  29 37.73 377
  31 1.14 11
  39 12.69 127
  41 68.67 687
  42 23.45 235
  43 99.99 999
  44 2.3 23
  45 2.39 24
  53 3.29 33
  54 4.13 41
  55 46.38 464
  56 59.71 597
  57 74.28 743
  58 2.55 26
  59 1.35 14
  60 14.07 141
  61 28.79 288
  67 2.49 25
  68 11.27 113
  69 33.94 339
  70 54.4 544
  71 4.37 44
  73 13.15 132
  74 1.17 12
  81 1.18 12
  83 11.01 110
  84 3.88 39
  85 13.42 134
  87 12.03 120
  89 4.41 44
  95 1.57 16
  97 2.66 27
  98 61.53 615
  99 3.7 37
  101 3.08 31
  111 1.03 10
  113 50.83 508
  114 3.03 30
  115 1.02 10
  116 1.55 16
  130 6.41 64
  131 78.65 787
  132 4.5 45
  143 1.45 15
//