ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007167
RECORD_TITLE: CITRONELLYL ISOBUTYRATE; 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$NAME: CITRONELLYL ISOBUTYRATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₆O₂
CH$EXACT_MASS: 226.19328
CH$SMILES: CC(C)=CCCC(C)CCOC(=O)C(C)C
CH$IUPAC: InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3
CH$LINK: INCHIKEY ZGPPERKMXSGYRK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7052652

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$SPLASH: splash10-00rx-9100000000-a6ccc17946f97bcd2f3d
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  27 17.71 177
  29 10.9 109
  31 1.76 18
  39 14.51 145
  40 3.61 36
  41 99.99 999
  42 11.47 115
  43 96.94 969
  44 3.03 30
  45 1.21 12
  51 1.22 12
  52 1.1 11
  53 9.63 96
  54 3.9 39
  55 42.15 422
  56 11.08 111
  57 9.22 92
  65 2 20
  66 1.48 15
  67 44.74 447
  68 30.63 306
  69 85.63 856
  70 8.74 87
  71 37.91 379
  72 1.82 18
  77 2.29 23
  79 2.99 30
  80 5.95 60
  81 87.18 872
  82 70.02 700
  83 13.73 137
  84 1.13 11
  89 5.48 55
  91 2.18 22
  93 1.75 18
  94 4.57 46
  95 72.83 728
  96 16.3 163
  97 2.8 28
  107 1.29 13
  109 32.33 323
  110 6.3 63
  111 1.7 17
  123 60.61 606
  124 6.06 61
  137 2.72 27
  138 37.42 374
  139 3.74 37
//