ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005087
RECORD_TITLE: 4,4',6,6'-TETRAPHENYL-2,2'-ETHYLENEDIOXYDIPYRIMIDINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: 4,4',6,6'-TETRAPHENYL-2,2'-ETHYLENEDIOXYDIPYRIMIDINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C34H26N4O2
CH$EXACT_MASS: 522.20558
CH$SMILES: c(c5c(c6)cccc6)c(nc(n5)OCCOc(n3)nc(cc3c(c4)cccc4)c(c2)cccc2)c(c1)cccc1
CH$IUPAC: InChI=1S/C34H26N4O2/c1-5-13-25(14-6-1)29-23-30(26-15-7-2-8-16-26)36-33(35-29)39-21-22-40-34-37-31(27-17-9-3-10-18-27)24-32(38-34)28-19-11-4-12-20-28/h1-20,23-24H,21-22H2
CH$LINK: INCHIKEY YSJCUZMQWZRYBT-UHFFFAOYSA-N
AC$INSTRUMENT: MS-902
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: splash10-004j-0190000000-becc75dfd620ef126e75
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  39 1 10
  58 2.5 25
  76 1.3 13
  77 1.04 10
  83 2.9 29
  85 1.2 12
  88 3.2 32
  91 0.33 3
  102 1.9 19
  103 3.7 37
  104 5.8 58
  115 0.31 3
  116 2.5 25
  117 1.2 12
  128 4.4 44
  129 1.32 13
  130 2.1 21
  141 1.2 12
  142 1.2 12
  143 0.37 4
  156 2 20
  170 1.8 18
  171 4.6 46
  189 0.13 1
  199 2 20
  203 1 10
  204 3.2 32
  205 0.12 1
  206 1 10
  210 3 30
  230 1.6 16
  231 1.05 11
  232 4.1 41
  233 1.2 12
  245 2 20
  246 0.12 1
  247 51.3 513
  248 16.8 168
  249 9.3 93
  250 0.12 1
  258 1.2 12
  261 3.2 32
  273 48.5 485
  274 8.44 84
  275 99.99 999
  276 17.8 178
  277 2 20
//
