ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002080
RECORD_TITLE: 2-(3,4-DIMETHOXYPHENYL)ETHYL ALPHA-(L)-RHAMNOPYRANOSYL(1.RAR.3)-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$NAME: 2-(3,4-DIMETHOXYPHENYL)ETHYL ALPHA-(L)-RHAMNOPYRANOSYL(1.RAR.3)-6-O-(DI-O-METHYLCAFFEOYL)-BETA-(D)-GLUCOPYRANOSIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C33H44O15
CH$EXACT_MASS: 680.26802
CH$SMILES: O(C(C2O)OC(COC(C(=C(c(c4)cc(c(OC)c4)OC)[H])[H])=O)C(C2OC(O3)C(O)C(O)C(O)C(C)3)O)CCc(c1)cc(c(OC)c1)OC
CH$IUPAC: InChI=1S/C33H44O15/c1-17-26(35)28(37)29(38)33(46-17)48-31-27(36)24(16-45-25(34)11-8-18-6-9-20(40-2)22(14-18)42-4)47-32(30(31)39)44-13-12-19-7-10-21(41-3)23(15-19)43-5/h6-11,14-15,17,24,26-33,35-39H,12-13,16H2,1-5H3/b11-8+
CH$LINK: INCHIKEY VSNJPCCOBFJULL-DHZHZOJOSA-N
AC$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 25 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-02tc-2900000000-fb1c83c92f120e4537ef
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  18 6.9 69
  27 2.9 29
  28 8.8 88
  29 0.49 5
  31 3.9 39
  39 2 20
  41 4.9 49
  42 0.29 3
  43 9.8 98
  45 6.9 69
  49 2 20
  55 0.39 4
  56 2.9 29
  57 7.8 78
  58 4.9 49
  59 0.29 3
  60 5.9 59
  61 2 20
  69 3.9 39
  70 0.2 2
  71 7.8 78
  72 1 10
  73 7.8 78
  74 0.29 3
  75 3.9 39
  77 2.9 29
  81 2 20
  83 0.2 2
  85 8.8 88
  91 3.9 39
  97 1 10
  99 0.2 2
  103 3.9 39
  104 2 20
  105 4.9 49
  106 0.1 1
  107 2.9 29
  108 1 10
  109 2 20
  121 0.29 3
  129 3.9 39
  133 2.9 29
  134 2 20
  135 0.29 3
  137 2 20
  138 8.8 88
  139 2 20
  145 0.2 2
  147 3.9 39
  148 2.9 29
  149 4.9 49
  150 0.88 9
  151 41.2 412
  152 5.9 59
  161 2.9 29
  163 0.59 6
  164 99.99 999
  165 92.2 922
  166 22.6 226
  167 0.39 4
  177 2 20
  180 2 20
  182 6.9 69
  183 0.29 3
  191 77.5 775
  192 14.7 147
  193 7.8 78
  194 0.2 2
  208 28.4 284
  209 11.8 118
  210 5.9 59
  249 0.1 1
  250 1 10
  307 1 10
  335 1 10
  352 0.1 1
  353 2.9 29
  354 1 10
  369 1 10
  370 0.88 9
  371 2 20
  372 1 10
  381 1 10
  398 0.1 1
  490 1 10
  516 2 20
  534 17.6 176
  535 0.78 8
  536 2 20
  562 1 10
  680 4.9 49
  681 2 20
//
