ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006543
RECORD_TITLE: ISOBUTYL 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$NAME: ISOBUTYL HEPTANOATE
CH$NAME: 2-METHYLPROPYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₂O₂
CH$EXACT_MASS: 186.16198
CH$SMILES: CCCCCCC(=O)OCC(C)C
CH$IUPAC: InChI=1S/C11H22O2/c1-4-5-6-7-8-11(12)13-9-10(2)3/h10H,4-9H2,1-3H3
CH$LINK: INCHIKEY HXJOYVPESRRCDB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8064806

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$SPLASH: splash10-0btc-9200000000-237ef3f0ae571360d2db
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  27 21.13 211
  29 31.9 319
  31 2.06 21
  39 14.63 146
  41 57.72 577
  42 10.75 108
  43 71.36 714
  44 1.75 18
  45 1.67 17
  53 1.83 18
  54 1.03 10
  55 17.5 175
  56 99.99 999
  57 68.2 682
  58 3.39 34
  60 22.96 230
  61 5.27 53
  68 1.78 18
  69 5.52 55
  70 3.65 37
  71 2.17 22
  73 13.11 131
  74 1.37 14
  83 3.23 32
  84 3.62 36
  85 15.02 150
  86 1.75 18
  87 10.66 107
  89 1.76 18
  95 1.6 16
  101 2.83 28
  113 91.03 910
  114 7.02 70
  116 3.71 37
  130 5.68 57
  131 31.34 313
  132 1.95 20
  156 1.01 10
//