ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006363
RECORD_TITLE: (1R,2S,5R)-5-METHYL-2-(1-METHYL-1-(2'-NAPHTHYL)ETHYL)-CYCLOHEXANE-1-YL BENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: (1R,2S,5R)-5-METHYL-2-(1-METHYL-1-(2'-NAPHTHYL)ETHYL)-CYCLOHEXANE-1-YL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₃₀O₂
CH$EXACT_MASS: 386.22458
CH$SMILES: C([H])(C([H])1C(C)(C)c(c4)cc(c3c4)cccc3)(OC(=O)c(c2)cccc2)CC(CC1)([H])C
CH$IUPAC: InChI=1S/C27H30O2/c1-19-13-16-24(25(17-19)29-26(28)21-10-5-4-6-11-21)27(2,3)23-15-14-20-9-7-8-12-22(20)18-23/h4-12,14-15,18-19,24-25H,13,16-17H2,1-3H3/t19-,24-,25-/m1/s1
CH$LINK: INCHIKEY JRXOQOLTDOHKHN-UKDVSSAZSA-N

AC$INSTRUMENT: JEOL JMS-DX-300
AC$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$SPLASH: splash10-014i-3900000000-c83e2a7e5cf3ec640b53
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  32 6.91 69
  41 5.46 55
  46 1.02 10
  55 2.55 26
  65 1.56 16
  67 1.38 14
  69 2 20
  77 7.15 72
  78 1.4 14
  79 1.97 20
  81 1.42 14
  86 13.66 137
  87 10.2 102
  91 1.81 18
  92 1.49 15
  95 0.26 3
  99 26.05 261
  100 1.79 18
  105 12.42 124
  112 1.15 12
  115 1.05 11
  128 4.38 44
  129 6.55 66
  141 12.71 127
  142 1.81 18
  152 2.27 23
  153 9.09 91
  154 3.29 33
  155 2.03 20
  165 1.17 12
  167 1.77 18
  168 15.73 157
  169 99.99 999
  170 17.66 177
  171 1.56 16
  179 1.52 15
  208 1.41 14
  217 3.44 34
  249 1.56 16
  264 4.29 43
  386 10.16 102
  387 2.42 24
//