ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009147
RECORD_TITLE: HYDROXYCITRONELLAL DIETHYL ACETAL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: HYDROXYCITRONELLAL DIETHYL ACETAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₃₀O₃
CH$EXACT_MASS: 246.21949
CH$SMILES: CCOC(OCC)CC(C)CCCC(C)(C)O
CH$IUPAC: InChI=1S/C14H30O3/c1-6-16-13(17-7-2)11-12(3)9-8-10-14(4,5)15/h12-13,15H,6-11H2,1-5H3
CH$LINK: INCHIKEY XOJDKWNFMFCXNE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00864124

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$SPLASH: splash10-0udi-9400000000-59930f62eb5583d85584
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  16 1.02 10
  27 3.69 37
  29 9.75 98
  31 4.32 43
  39 1.88 19
  41 6.36 64
  42 1.89 19
  43 25.77 258
  44 3.45 35
  45 3.61 36
  47 26.43 264
  53 1.27 13
  55 6.16 62
  56 1.72 17
  57 4.98 50
  58 1.8 18
  59 24.48 245
  67 1.51 15
  69 7.85 79
  70 1.28 13
  71 13.2 132
  72 2.49 25
  73 2.25 23
  75 33.48 335
  76 1.17 12
  79 1.31 13
  81 16.1 161
  82 1.58 16
  83 3.35 34
  85 3 30
  95 6.05 61
  96 5.98 60
  97 3 30
  99 21.29 213
  100 1.11 11
  103 99.99 999
  104 4.67 47
  109 1.24 12
  110 1 10
  111 5.37 54
  112 1.24 12
  113 1.73 17
  121 2.17 22
  137 7.62 76
  138 1.15 12
  139 6.01 60
  183 4.88 49
  185 1.88 19
//