ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008660
RECORD_TITLE: CITRONELLAL 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$NAME: CITRONELLAL DIMETHYL ACETAL
CH$NAME: 3,7-DIMETHYL-6-OCTENAL DIMETHYL ACETAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₄O₂
CH$EXACT_MASS: 200.17763
CH$SMILES: COC(OC)CC(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C12H24O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,11-12H,6,8-9H2,1-5H3
CH$LINK: INCHIKEY SEXUFKWNUNQRSS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70883605

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$SPLASH: splash10-00bl-9200000000-4d27dcac94e54119d8e9
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  15 4.46 45
  27 8.6 86
  29 9.75 98
  31 8.8 88
  33 1.03 10
  39 14.97 150
  41 56.91 569
  42 3.67 37
  43 8.53 85
  45 9.15 92
  47 14.37 144
  51 1.18 12
  53 10.6 106
  54 1.92 19
  55 25.23 252
  56 2.59 26
  57 1.87 19
  58 8.4 84
  59 3.93 39
  65 1.71 17
  67 16.47 165
  68 4.77 48
  69 33.43 334
  70 2.23 22
  71 6.59 66
  73 3.12 31
  75 99.99 999
  76 2.61 26
  77 2.31 23
  79 3.25 33
  80 2.32 23
  81 27.45 275
  82 4.8 48
  83 4.47 45
  84 1.02 10
  85 50.66 507
  86 19.45 195
  87 1.54 15
  91 1.37 14
  93 6.51 65
  94 1.61 16
  95 31.05 311
  96 2.07 21
  97 4.11 41
  98 16.27 163
  99 4.78 48
  101 1.13 11
  107 2.47 25
  108 1.17 12
  109 6.85 69
  110 4.06 41
  111 14.05 141
  112 3.59 36
  115 7.66 77
  121 55.14 551
  122 4.16 42
  123 3.09 31
  125 5.98 60
  136 7.81 78
  137 5.67 57
  139 1.58 16
  153 3.16 32
  168 8.15 82
  169 3.25 33
//