ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008390
RECORD_TITLE: HYDROXYCITRONELLAL; 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$NAME: HYDROXYCITRONELLAL
CH$NAME: 3,7-DIMETHYL-7-HYDROXYOCTANAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₂₀O₂
CH$EXACT_MASS: 172.14633
CH$SMILES: O=CCC(C)CCCC(C)(C)O
CH$IUPAC: InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3
CH$LINK: INCHIKEY WPFVBOQKRVRMJB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6042232

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$SPLASH: splash10-0a4l-9000000000-0b1976e02fea78c4c3f3
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  15 1.29 13
  27 7.16 72
  29 8.18 82
  31 8.13 81
  39 7.06 71
  41 20.5 205
  42 3.07 31
  43 48.19 482
  44 2.76 28
  45 1.79 18
  53 2.04 20
  55 11.9 119
  56 4.36 44
  57 4.88 49
  58 3.74 37
  59 99.99 999
  60 2.64 26
  67 1.93 19
  68 1.47 15
  69 10.6 106
  70 2.19 22
  71 34.53 345
  72 1.47 15
  81 8.69 87
  83 1.32 13
  85 1.5 15
  93 1.02 10
  95 7.6 76
  96 9.69 97
  97 1.86 19
  110 1.86 19
  111 3.04 30
  113 2.9 29
  114 4.01 40
  121 3.18 32
  139 3.01 30
//