ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006421
RECORD_TITLE: ISOPROPYL 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$NAME: ISOPROPYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₂₀O₂
CH$EXACT_MASS: 172.14633
CH$SMILES: CCCCCCC(=O)OC(C)C
CH$IUPAC: InChI=1S/C10H20O2/c1-4-5-6-7-8-10(11)12-9(2)3/h9H,4-8H2,1-3H3
CH$LINK: INCHIKEY RMQUEHVMCJEEOS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80334436

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$SPLASH: splash10-01ox-9200000000-461795d816c5a397efbf
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  15 1.68 17
  26 1.08 11
  27 18.48 185
  29 11.39 114
  39 11.52 115
  41 36.44 364
  42 13.5 135
  43 99.99 999
  44 2.46 25
  45 3.36 34
  53 1.31 13
  55 14.69 147
  56 4.11 41
  57 5.51 55
  59 19.85 199
  60 48.12 481
  61 6.97 70
  68 1.94 19
  69 5.58 56
  70 11.04 110
  71 4.55 46
  73 15.02 150
  74 2.06 21
  83 3.65 37
  84 3.37 34
  85 10.71 107
  87 13.3 133
  89 2.93 29
  95 1.16 12
  101 2.95 30
  102 22.05 221
  103 1.65 17
  111 1.27 13
  113 47.92 479
  114 3.32 33
  130 13.17 132
  131 28.14 281
  132 1.8 18
  157 1.36 14
//