ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002071
RECORD_TITLE: 4-BENZOYLOXY-1-(2-BENZOYLOXYETHYL)CYCLOHEXAN-1-OL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 4-BENZOYLOXY-1-(2-BENZOYLOXYETHYL)CYCLOHEXAN-1-OL
CH$NAME: RENGYOL DIBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H24O5
CH$EXACT_MASS: 368.16237
CH$SMILES: O=C(OCCC(O)(C3)CCC(C3)OC(=O)c(c2)cccc2)c(c1)cccc1
CH$IUPAC: InChI=1S/C22H24O5/c23-20(17-7-3-1-4-8-17)26-16-15-22(25)13-11-19(12-14-22)27-21(24)18-9-5-2-6-10-18/h1-10,19,25H,11-16H2
CH$LINK: INCHIKEY NONMSTXNWTYWLX-UHFFFAOYSA-N
AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 15 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-05fr-2900000000-1ec6e02f26eaf976ddf5
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  54 0.5 5
  55 3.8 38
  67 0.7 7
  68 0.14 1
  69 2.5 25
  70 7.2 72
  77 0.5 5
  78 0.32 3
  79 0.9 9
  80 0.7 7
  81 1.1 11
  82 0.09 1
  83 4.3 43
  91 1.1 11
  93 0.5 5
  94 0.09 1
  95 7.4 74
  96 9.9 99
  97 15.3 153
  98 0.16 2
  105 52.8 528
  106 27 270
  107 4.3 43
  109 0.56 6
  122 16 160
  123 8.8 88
  124 99.99 999
  125 1.21 12
  126 1.6 16
  127 0.9 9
  141 0.9 9
  148 0.16 2
  149 4.9 49
  177 0.7 7
  192 4 40
  219 0.81 8
  220 1.1 11
  228 0.9 9
  229 1.4 14
  246 1.66 17
  247 2.2 22
  350 1.1 11
  368 0.5 5
//
