ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000170
RECORD_TITLE: KUWANON-G; 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$NAME: KUWANON-G
CH$NAME: ALBANIN-F
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₀H₃₆O₁₁
CH$EXACT_MASS: 692.22576
CH$SMILES: c(c6)(cc(c(c6)C(C(C1(c(c5)c(O)cc(O)c5)[H])([H])C(c(c32)c(cc(c2C(C(=C(c(c4)c(O)cc(O)c4)O3)CC=C(C)C)=O)O)O)C=C(C)C1)=O)O)O
CH$IUPAC: InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/t27-,28-,34-/m1/s1
CH$LINK: INCHIKEY APPXYONGBIXGRO-QPFJYYDMSA-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$SPLASH: splash10-08fr-0935200000-6d52a998c9856aa144bd
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  110 42.48 425
  111 99.99 999
  112 7.54 75
  123 8.36 84
  137 8.02 80
  147 2.23 22
  151 4.49 45
  153 3.51 35
  163 2.91 29
  177 2.09 21
  203 3.17 32
  213 1.58 16
  227 1.54 15
  229 7.3 73
  242 1.23 12
  243 3.06 31
  254 4.21 42
  255 13.79 138
  256 8.54 85
  257 18.02 180
  258 4.2 42
  287 3.63 36
  297 1.02 10
  299 5.63 56
  311 5.03 50
  317 3.92 39
  320 3.81 38
  321 2.87 29
  337 1.24 12
  338 1.23 12
  339 5.07 51
  353 5.19 52
  354 10.41 104
  355 45.88 459
  356 9.83 98
  357 3.57 36
  395 5.08 51
  397 5.06 51
  410 3.57 36
  420 10.1 101
  421 24.26 243
  422 8.45 85
  423 2.62 26
  582 2.92 29
  583 5.88 59
  584 3.9 39
  692 2.04 20
  693 5.42 54
  694 1.8 18
//