ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008391
RECORD_TITLE: HYDROXYCITRONELLAL DIMETHYL 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$NAME: HYDROXYCITRONELLAL DIMETHYL ACETAL
CH$NAME: 3,7-DIMETHYL-7-HYDROXYOCTANAL DIMETHYL ACETAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₆O₃
CH$EXACT_MASS: 218.18819
CH$SMILES: COC(OC)CC(C)CCCC(C)(C)O
CH$IUPAC: InChI=1S/C12H26O3/c1-10(9-11(14-4)15-5)7-6-8-12(2,3)13/h10-11,13H,6-9H2,1-5H3
CH$LINK: INCHIKEY QCJVKUULZGKQDG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4047547

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$SPLASH: splash10-004r-9000000000-87bc8d37143242ccee74
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  15 2.73 27
  27 3.65 37
  29 7.33 73
  31 12.36 124
  39 3.87 39
  41 15.74 157
  42 1.79 18
  43 29.66 297
  45 8.76 88
  47 6.07 61
  53 3.44 34
  55 16.24 162
  56 2.21 22
  57 2.45 25
  58 7.29 73
  59 31.91 319
  61 3.41 34
  67 2.71 27
  68 1.22 12
  69 11.1 111
  70 1.27 13
  71 9.88 99
  75 99.99 999
  76 2.52 25
  79 1.01 10
  81 13.01 130
  82 1.12 11
  83 2 20
  85 59.08 591
  86 3.68 37
  93 1.39 14
  95 7.31 73
  96 6.65 67
  97 4.65 47
  98 6.16 62
  99 1.02 10
  110 1.37 14
  111 11.51 115
  112 1.67 17
  113 1.81 18
  121 3.93 39
  127 2.41 24
  128 1.12 11
  137 3.86 39
  139 2.24 22
  153 1.17 12
  168 2.65 27
  169 2.99 30
//