MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000167
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
//