ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002157
RECORD_TITLE: 2,4,6-TRI(ALPHA-METHYLBENZYL(5D))PHENOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: 2,4,6-TRI(ALPHA-METHYLBENZYL(5D))PHENOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₃₀O
CH$EXACT_MASS: 406.22967
CH$SMILES: Oc(c(C(c(c4[2H])c(c(c([2H])c4[2H])[2H])[2H])C)1)c(C(c(c3[2H])c(c(c([2H])c3[2H])[2H])[2H])C)cc(C(c(c2[2H])c(c(c([2H])c([2H])2)[2H])[2H])C)c1
CH$IUPAC: InChI=1S/C30H30O/c1-21(24-13-7-4-8-14-24)27-19-28(22(2)25-15-9-5-10-16-25)30(31)29(20-27)23(3)26-17-11-6-12-18-26/h4-23,31H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D
CH$LINK: INCHIKEY BYLSIPUARIZAHZ-RXLUIHFSSA-N

AC$INSTRUMENT: JEOL JMS-01-SG
AC$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$SPLASH: splash10-0c00-0302900000-9756bc26fe6aa47d8c20
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  83 6.6 66
  96 6.8 68
  108 6.8 68
  109 1.22 12
  110 42 420
  111 7.1 71
  154 6.8 68
  240 0.74 7
  241 8.5 85
  311 16.4 164
  312 8.3 83
  322 0.85 9
  323 18.7 187
  324 6.6 66
  407 99.99 999
  408 0.44 4
  421 58.6 586
  422 5.9 59
//