ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003549
RECORD_TITLE: 1,3,5-TRIMETHYL-2,4,6-TRIS-(3,5-DI-TERT-BUTYL-4-HYDROXY-BENZYL)BENZENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: 1,3,5-TRIMETHYL-2,4,6-TRIS-(3,5-DI-TERT-BUTYL-4-HYDROXY-BENZYL)BENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅₄H₇₈O₃
CH$EXACT_MASS: 774.59510
CH$SMILES: c(c(C(C)(C)C)4)c(cc(C(C)(C)C)c4O)Cc(c(C)1)c(C)c(Cc(c3)cc(C(C)(C)C)c(c3C(C)(C)C)O)c(C)c(Cc(c2)cc(C(C)(C)C)c(c2C(C)(C)C)O)1
CH$IUPAC: InChI=1S/C54H78O3/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-57H,22-24H2,1-21H3
CH$LINK: INCHIKEY VSAWBBYYMBQKIK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6027428

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4i-9130010500-80b64558bd43ed575567
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  29 2.6 26
  41 9.33 93
  57 99.99 999
  58 2.99 30
  147 2.86 29
  157 5.98 60
  163 10.86 109
  203 10.5 105
  219 30.7 307
  220 5.13 51
  380 3.24 32
  387 3.43 34
  511 10.88 109
  512 2.75 28
  774 38.5 385
  775 20.94 209
  777 7.59 76
//