ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000167
RECORD_TITLE: KUWANON-C; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUKUSHIMA K, INST. FOR CHEMOBIODYNAMICS, CHIBA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: KUWANON-C
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₂₆O₆
CH$EXACT_MASS: 422.17294
CH$SMILES: CC(C)=CCc(c(O)3)c(O1)c(c(O)c3)C(=O)C(CC=C(C)C)=C(c(c2)c(O)cc(O)c2)1
CH$IUPAC: InChI=1S/C25H26O6/c1-13(2)5-8-17-20(28)12-21(29)22-23(30)18(9-6-14(3)4)24(31-25(17)22)16-10-7-15(26)11-19(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3
CH$LINK: COMPTOX DTXSID20212148
CH$LINK: INCHIKEY UWQYBLOHTQWSQD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5481958

AC$INSTRUMENT: HITACHI M-60
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-00di-0416900000-f111c5634d6c35fe8cf3
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  107 26.5 265
  109 4.22 42
  111 6.36 64
  115 2.66 27
  129 2.86 29
  130 2.44 24
  131 4.56 46
  132 5.19 52
  133 18.66 187
  135 2.76 28
  136 2.65 27
  137 4.66 47
  139 4.77 48
  189 2.97 30
  191 2.33 23
  192 1.06 11
  193 1.91 19
  194 2.65 27
  195 5.19 52
  203 3.06 31
  226 1.48 15
  227 7.53 75
  228 2.76 28
  229 2.97 30
  231 2.33 23
  255 2.12 21
  257 5.3 53
  258 2.23 22
  297 2.97 30
  299 2.76 28
  311 10.07 101
  312 3.92 39
  313 2.76 28
  323 3.39 34
  335 3.6 36
  337 2.33 23
  338 1.7 17
  339 2.97 30
  341 3.07 31
  347 2.01 20
  348 2.12 21
  349 2.76 28
  350 2.01 20
  351 2.33 23
  352 1.7 17
  353 2.76 28
  354 2.44 24
  355 12.3 123
  356 3.71 37
  362 1.48 15
  363 2.97 30
  364 1.5 15
  365 9.33 93
  366 5.3 53
  367 19.3 193
  368 6.78 68
  369 5.72 57
  379 15.9 159
  380 5.09 51
  381 3.82 38
  389 4.03 40
  395 3.92 39
  397 3.18 32
  404 5.94 59
  405 6.68 67
  406 4.03 40
  407 8.37 84
  408 3.07 31
  409 4.24 42
  410 3.17 32
  419 2.76 28
  423 99.99 999
  424 28.94 289
  425 5.62 56
  461 3.07 31
  462 1.84 18
  463 6.47 65
  464 3.29 33
  465 9.65 97
  466 5.51 55
//