ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002076
RECORD_TITLE: 2-(3,4-DIMETHOXYPHENYL)ETHYL 4-O-(DI-O-METHYLCAFFEOYL)-1BETA-(D)-GLUCOPYRANOSIDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 2-(3,4-DIMETHOXYPHENYL)ETHYL 4-O-(DI-O-METHYLCAFFEOYL)-1BETA-(D)-GLUCOPYRANOSIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C27H34O11
CH$EXACT_MASS: 534.21011
CH$SMILES: O(C2OCCc(c3)cc(OC)c(OC)c3)C(C(C(C2O)O)OC(=O)C=Cc(c1)cc(OC)c(OC)c1)CO
CH$IUPAC: InChI=1S/C27H34O11/c1-32-18-8-5-16(13-20(18)34-3)7-10-23(29)38-26-22(15-28)37-27(25(31)24(26)30)36-12-11-17-6-9-19(33-2)21(14-17)35-4/h5-10,13-14,22,24-28,30-31H,11-12,15H2,1-4H3/b10-7+
CH$LINK: INCHIKEY LZYWUAOYXKIXFZ-JXMROGBWSA-N
AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-03xr-0900010000-9fd5c7e0973827f0152c
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  18 1.4 14
  28 3.5 35
  38 6.1 61
  43 0.26 3
  45 0.9 9
  55 0.9 9
  57 1.8 18
  60 0.26 3
  61 0.9 9
  69 1.8 18
  71 1.8 18
  73 0.26 3
  77 0.9 9
  81 0.9 9
  85 2.6 26
  87 0.09 1
  91 1.8 18
  99 0.9 9
  103 0.9 9
  105 0.18 2
  107 0.9 9
  120 0.9 9
  121 2.6 26
  133 0.18 2
  134 0.9 9
  135 1.8 18
  137 1.8 18
  138 0.53 5
  145 0.9 9
  147 1.8 18
  149 1.8 18
  150 0.35 4
  151 23.7 237
  152 3.5 35
  161 0.9 9
  163 0.09 1
  164 99.99 999
  165 59.7 597
  166 12.3 123
  167 0.18 2
  177 1.8 18
  182 2.6 26
  191 45.6 456
  192 0.79 8
  193 5.3 53
  194 0.9 9
  195 0.9 9
  208 1.93 19
  209 5.3 53
  210 5.3 53
  267 0.9 9
  326 0.18 2
  344 3.5 35
  353 1.8 18
  370 5.3 53
  371 0.09 1
  534 22.8 228
  535 7.9 79
  536 1.8 18
//
