ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008561
RECORD_TITLE: 3-HEPTYL ISOBUTYRATE; 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$NAME: 3-HEPTYL ISOBUTYRATE
CH$NAME: 1-ETHYLPENTYL 2-METHYLPROPIONATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H22O2
CH$EXACT_MASS: 186.16198
CH$SMILES: CCCCC(CC)OC(=O)C(C)C
CH$IUPAC: InChI=1S/C11H22O2/c1-5-7-8-10(6-2)13-11(12)9(3)4/h9-10H,5-8H2,1-4H3
CH$LINK: INCHIKEY BEOJRFPSYLJBFR-UHFFFAOYSA-N
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$SPLASH: splash10-0596-9000000000-9bcc05cf9304d5f2cba9
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  27 15.01 150
  28 1.73 17
  29 14.87 149
  31 1.54 15
  39 7.41 74
  41 27.87 279
  42 6.96 70
  43 73.11 731
  44 3.89 39
  45 1 10
  54 1.21 12
  55 9.66 97
  56 12.54 125
  57 52.61 526
  58 2.51 25
  59 5.02 50
  69 9.02 90
  70 5.56 56
  71 99.99 999
  72 4.67 47
  73 1.05 11
  85 1.68 17
  89 6.97 70
  98 13.35 134
  99 2.86 29
  129 6.89 69
  157 2.59 26
//
