ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006507
RECORD_TITLE: HEPTYL BUTYRATE; 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$NAME: HEPTYL BUTYRATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₂O₂
CH$EXACT_MASS: 186.16198
CH$SMILES: CCCCCCCOC(=O)CCC
CH$IUPAC: InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3
CH$LINK: INCHIKEY JPQHLIYIQARLQM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0042038

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$SPLASH: splash10-0596-9000000000-ba06b6ffba8744b54335
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  15 1.22 12
  26 1.35 14
  27 31.17 312
  28 4.74 47
  29 31.32 313
  31 1.89 19
  39 15.33 153
  40 2.79 28
  41 59.96 600
  42 27.7 277
  43 99.99 999
  44 3.66 37
  45 1.92 19
  53 2.37 24
  54 4.31 43
  55 34.95 350
  56 57.34 573
  57 45.33 453
  58 2.33 23
  60 6.65 67
  61 4.78 48
  67 1.69 17
  68 5.99 60
  69 25.69 257
  70 45.74 457
  71 94.43 944
  72 4 40
  73 4.46 45
  83 4.61 46
  86 1.29 13
  88 5.31 53
  89 72.78 728
  90 3.54 35
  97 2.86 29
  98 31.66 317
  99 2.34 23
  101 2.6 26
  113 1.17 12
//