ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002077
RECORD_TITLE: 2-(3,4-DIMETHOXYPHENYL)ETHYL 6-O-(DI-O-METHYLCAFFEOYL)-BETA-(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$NAME: 2-(3,4-DIMETHOXYPHENYL)ETHYL 6-O-(DI-O-METHYLCAFFEOYL)-BETA-(D)-GLUCOPYRANOSIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₃₄O₁₁
CH$EXACT_MASS: 534.21011
CH$SMILES: O(C2OCCc(c3)cc(OC)c(OC)c3)C(C(C(C2O)O)O)COC(=O)C=Cc(c1)cc(OC)c(OC)c1
CH$IUPAC: InChI=1S/C27H34O11/c1-32-18-8-5-16(13-20(18)34-3)7-10-23(28)37-15-22-24(29)25(30)26(31)27(38-22)36-12-11-17-6-9-19(33-2)21(14-17)35-4/h5-10,13-14,22,24-27,29-31H,11-12,15H2,1-4H3/b10-7+
CH$LINK: INCHIKEY SSCNBXGVRXNOCP-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$SPLASH: splash10-03xr-0900000000-1d7d8a1c9eb85182ed79
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  28 3.9 39
  45 0.8 8
  57 0.8 8
  60 0.16 2
  69 0.8 8
  73 0.8 8
  85 0.8 8
  91 0.08 1
  105 1.6 16
  121 0.8 8
  133 0.8 8
  134 0.08 1
  135 1.6 16
  137 1.6 16
  138 3.1 31
  147 0.08 1
  148 0.8 8
  149 1.6 16
  150 2.3 23
  151 1.8 18
  152 3.9 39
  161 0.8 8
  163 1.6 16
  164 99.99 999
  165 60.9 609
  166 9.4 94
  167 1.6 16
  180 0.08 1
  182 1.6 16
  191 33.6 336
  192 3.9 39
  193 0.31 3
  194 0.8 8
  195 0.8 8
  208 18 180
  209 0.39 4
  210 3.1 31
  326 0.8 8
  344 4.7 47
  370 0.55 6
  371 1.6 16
  534 13.3 133
  535 4.7 47
  536 1.6 16
//