ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006526
RECORD_TITLE: HEXYL ISOPENTANOATE; 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$NAME: HEXYL ISOPENTANOATE
CH$NAME: HEXYL ISOVALERATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₂O₂
CH$EXACT_MASS: 186.16198
CH$SMILES: CCCCCCOC(=O)CC(C)C
CH$IUPAC: InChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3
CH$LINK: INCHIKEY RSDDTPVXLMVLQE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4064921

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$SPLASH: splash10-052o-9100000000-73d73fa328924a52408b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  15 1.26 13
  26 1.04 10
  27 25.26 253
  29 36.87 369
  31 1.45 15
  39 19.09 191
  41 71.62 716
  42 30.33 303
  43 94.48 945
  44 2.42 24
  45 2.35 24
  53 2.48 25
  54 2.48 25
  55 32.59 326
  56 64.35 644
  57 76.76 768
  58 3.23 32
  59 5.68 57
  60 17.1 171
  61 25.67 257
  67 1.49 15
  69 21.6 216
  70 1.05 11
  83 2.88 29
  84 63.4 634
  85 99.99 999
  86 5.71 57
  87 16.41 164
  100 1.1 11
  101 1.57 16
  102 6.23 62
  103 83.7 837
  104 3.96 40
  115 1.7 17
  129 1.92 19
  144 1.09 11
//