ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006422
RECORD_TITLE: BUTYL 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$NAME: BUTYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₂O₂
CH$EXACT_MASS: 186.16198
CH$SMILES: CCCCCCC(=O)OCCCC
CH$IUPAC: InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3
CH$LINK: INCHIKEY YPQSPODHFDGVAC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9063906

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$SPLASH: splash10-0btc-9200000000-3f2b3965a678a6e80532
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  26 1.35 14
  27 22.17 222
  29 39.81 398
  30 1.04 10
  31 1.93 19
  39 13.43 134
  41 55.79 558
  42 10.13 101
  43 61.24 612
  44 1.58 16
  45 2.26 23
  53 2.08 21
  54 1.21 12
  55 22.8 228
  56 99.99 999
  57 36.57 366
  58 1.44 14
  59 1.17 12
  60 30.33 303
  61 10.89 109
  68 1.95 20
  69 7.37 74
  70 2.52 25
  71 1.91 19
  73 18.38 184
  74 1.95 20
  83 4.58 46
  84 3.95 40
  85 11.78 118
  86 1.28 13
  87 13.24 132
  89 6.58 66
  95 1.47 15
  101 6.76 68
  113 58.59 586
  114 4.39 44
  116 5.17 52
  129 1.55 16
  130 4.34 43
  131 59.5 595
  132 4.52 45
//