ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006432
RECORD_TITLE: ISOPROPYL OCTANOATE; 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$NAME: ISOPROPYL OCTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₂O₂
CH$EXACT_MASS: 186.16198
CH$SMILES: CCCCCCCC(=O)OC(C)C
CH$IUPAC: InChI=1S/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3
CH$LINK: INCHIKEY WCGIIHOFOFCKSM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30203007

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$SPLASH: splash10-052f-9200000000-cab92d057d3dbe679c6f
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  15 1.19 12
  26 1 10
  27 22.69 227
  29 19.97 200
  39 13.58 136
  41 48.6 486
  42 18.84 188
  43 99.99 999
  44 3.28 33
  45 4.9 49
  53 1.71 17
  54 1.43 14
  55 24.36 244
  56 6.11 61
  57 44.81 448
  58 1.87 19
  59 24.08 241
  60 57.56 576
  61 10.44 104
  67 2.18 22
  69 5.9 59
  70 2.09 21
  71 1.31 13
  73 20.12 201
  74 2.25 23
  82 1.61 16
  83 6.04 60
  84 13.18 132
  85 8.97 90
  87 8.16 82
  89 2.17 22
  97 3.06 31
  98 2.2 22
  101 10.34 103
  102 30.1 301
  103 3.28 33
  109 1.45 15
  115 3.62 36
  125 1.35 14
  127 39.86 399
  128 3.55 36
  144 15.57 156
  145 26.25 263
  146 1.91 19
//