MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000158
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000158
RECORD_TITLE: SANGGENON-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$NAME: SANGGENON-C
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H36O12
CH$EXACT_MASS: 708.22068
CH$SMILES: c(c7)c(C12O)c(cc7O)OC(C(=O)c(c(O)3)c(cc(O)c3C(C4C(=O)c(c6)c(O)cc(c6)O)C=C(C)CC4c(c5O)ccc(O)c5)O2)1CC=C(C)C
CH$IUPAC: InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3
CH$LINK: INCHIKEY
SUOXGDJCEWTZIZ-UHFFFAOYSA-N
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-0w29-0930000000-1ed884e83982ae62908d
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
110 25.31 253
111 57.56 576
112 4.29 43
123 5.2 52
126 2.29 23
127 3.15 32
135 3.22 32
137 2.28 23
139 3.1 31
149 2.5 25
150 24.1 241
151 99.99 999
152 9.72 97
153 13.1 131
161 2.29 23
163 1.42 14
165 2.23 22
178 3.29 33
179 2.23 22
191 20.16 202
192 2.37 24
194 3.15 32
195 6.08 61
211 2.29 23
212 15.3 153
213 29.64 296
214 4.43 44
217 1.28 13
218 4.22 42
219 12.51 125
220 9.72 97
221 3.07 31
229 2.07 21
246 3.08 31
247 3.09 31
255 4.29 43
256 4.27 43
257 8.44 84
258 2.08 21
259 2.1 21
261 2.12 21
303 4.85 49
369 3.83 38
371 2.45 25
437 1.86 19
//
system version 2.2.6-SNAPSHOT