ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002079
RECORD_TITLE: 2-(3,4-DIMETHOXYPHENYL)ETHYL ALPHA-(L)-RHAMNOPYRANOSYL(1.RAR.3)-4-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$NAME: 2-(3,4-DIMETHOXYPHENYL)ETHYL ALPHA-(L)-RHAMNOPYRANOSYL(1.RAR.3)-4-O-(DI-O-METHYLCAFFEOYL)-BETA-(D)-GLUCOPYRANOSIDE
CH$NAME: ACTEOSIDE TETRAMETHYL ETHER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C33H44O15
CH$EXACT_MASS: 680.26802
CH$SMILES: C([H])(c(c4)cc(c(OC)c4)OC)=C([H])C(OC(C2CO)C(OC(C(O)3)OC(C)C(C(O)3)O)C(O)C(O2)OCCc(c1)cc(c(OC)c1)OC)=O
CH$IUPAC: InChI=1S/C33H44O15/c1-17-26(36)27(37)28(38)33(45-17)48-31-29(39)32(44-13-12-19-7-10-21(41-3)23(15-19)43-5)46-24(16-34)30(31)47-25(35)11-8-18-6-9-20(40-2)22(14-18)42-4/h6-11,14-15,17,24,26-34,36-39H,12-13,16H2,1-5H3/b11-8+
CH$LINK: INCHIKEY XHBIBCHIAFJQBM-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$SPLASH: splash10-03di-3900000000-c4f369aab8214bd4dd4e
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  18 4.3 43
  27 2.8 28
  28 16 160
  29 0.43 4
  31 3.8 38
  32 3.8 38
  39 2.4 24
  41 0.38 4
  42 2.4 24
  43 7.6 76
  44 2.4 24
  45 0.43 4
  53 1.9 19
  55 4.7 47
  56 2.4 24
  57 0.66 7
  58 2.8 28
  59 2.8 28
  60 5.2 52
  61 0.24 2
  69 4.7 47
  71 10.4 104
  73 6.6 66
  75 0.28 3
  77 2.8 28
  79 2.4 24
  81 2.4 24
  82 0.14 1
  83 2.4 24
  84 1.9 19
  85 12.3 123
  86 0.14 1
  87 3.8 38
  90 1.4 14
  91 3.8 38
  94 0.14 1
  95 2.4 24
  97 2.8 28
  99 3.8 38
  103 0.38 4
  105 2.8 28
  107 3.3 33
  108 1.4 14
  109 0.24 2
  110 1.4 14
  113 1.4 14
  117 1.9 19
  118 0.14 1
  119 1.9 19
  120 1.4 14
  121 2.8 28
  123 0.19 2
  126 1.4 14
  127 1.9 19
  128 2.4 24
  129 0.57 6
  133 2.4 24
  134 2.4 24
  135 4.7 47
  137 0.28 3
  138 6.6 66
  145 2.8 28
  147 5.7 57
  148 0.14 1
  149 3.3 33
  150 6.1 61
  151 32.1 321
  152 0.57 6
  161 6.1 61
  163 2.8 28
  164 99.99 999
  165 8.3 83
  166 17.9 179
  167 3.8 38
  168 2.4 24
  169 0.28 3
  177 1.4 14
  178 3.3 33
  179 2.4 24
  180 0.24 2
  181 1.9 19
  182 9 90
  183 6.6 66
  184 0.14 1
  191 39.6 396
  192 6.6 66
  193 5.7 57
  195 0.19 2
  207 1.4 14
  208 17 170
  209 4.7 47
  210 0.38 4
  344 3.8 38
  370 2.4 24
  372 3.8 38
  386 0.14 1
  490 9 90
  491 2.4 24
  516 1.4 14
  534 0.85 9
  535 2.4 24
  680 3.8 38
  681 1.9 19
//
