ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006424
RECORD_TITLE: ISOAMYL 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$NAME: ISOAMYL HEPTANOATE
CH$NAME: ISOPENTYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₄O₂
CH$EXACT_MASS: 200.17763
CH$SMILES: CCCCCCC(=O)OCCC(C)C
CH$IUPAC: InChI=1S/C12H24O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h11H,4-10H2,1-3H3
CH$LINK: INCHIKEY AFCXVDRTNQNGHS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6059366

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$SPLASH: splash10-00dl-9100000000-fc52dc078389dc842ee9
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  27 10.74 107
  29 13.06 131
  39 6.8 68
  41 25.62 256
  42 10.14 101
  43 62.75 628
  44 1.7 17
  45 1.44 14
  53 1.41 14
  55 24.76 248
  56 3.93 39
  57 6.02 60
  60 4.84 48
  61 1.23 12
  68 1.07 11
  69 5.36 54
  70 99.99 999
  71 27.24 272
  72 1.17 12
  73 2.91 29
  83 1.26 13
  84 1.66 17
  85 7.53 75
  87 3.06 31
  89 1.13 11
  101 1.08 11
  113 33.05 331
  114 2.12 21
  115 1.37 14
  130 2.49 25
  131 8.33 83
  157 1.29 13
//