ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004598
RECORD_TITLE: 3-ETHOXY-6-(1,5-DIHYDROXY-5-METHYL-4-PHENYLTHIOHEXYL)-2-CYCLOHEXEN-1-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KATO T, DEPT. OF CHEM., FAC. OF SCI., TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 3-ETHOXY-6-(1,5-DIHYDROXY-5-METHYL-4-PHENYLTHIOHEXYL)-2-CYCLOHEXEN-1-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H30O4S
CH$EXACT_MASS: 378.18648
CH$SMILES: CCOC(C2)=CC(=O)C(C2)C(O)CCC(Sc(c1)cccc1)C(C)(C)O
CH$IUPAC: InChI=1S/C21H30O4S/c1-4-25-15-10-11-17(19(23)14-15)18(22)12-13-20(21(2,3)24)26-16-8-6-5-7-9-16/h5-9,14,17-18,20,22,24H,4,10-13H2,1-3H3
CH$LINK: INCHIKEY FFLJRCUCYXHDFQ-UHFFFAOYSA-N
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-000i-2910000000-b2ae4ca8ed30ba2fefc2
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  17 1 10
  18 19.5 195
  28 2.6 26
  41 0.15 2
  43 6.1 61
  55 3.7 37
  57 2.2 22
  58 0.12 1
  59 8 80
  69 3.8 38
  70 1.2 12
  71 0.48 5
  72 4.3 43
  73 1.5 15
  81 1.2 12
  83 0.33 3
  84 1.9 19
  85 1.5 15
  87 1.2 12
  91 0.31 3
  93 1.6 16
  95 1.2 12
  109 3.3 33
  110 0.98 10
  111 4.1 41
  112 2.9 29
  113 2.3 23
  115 0.12 1
  117 6.5 65
  119 6.3 63
  121 2.1 21
  123 0.46 5
  125 1.1 11
  129 2.2 22
  135 14 140
  136 99.99 999
  137 9.2 92
  138 4.3 43
  139 1.2 12
  140 0.54 5
  141 2.2 22
  149 1.7 17
  151 5.6 56
  152 0.45 5
  153 1.5 15
  164 1.4 14
  165 1 10
  166 0.91 9
  167 1.4 14
  179 3.3 33
  180 9.5 95
  181 0.28 3
  193 2.5 25
  195 1.5 15
  209 2.6 26
  233 0.2 2
  238 2.1 21
  251 15.8 158
  252 2.9 29
//
