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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000158

SANGGENON-C; CI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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