ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011082
RECORD_TITLE: ISODIOTIGENIN TRIACETATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ISODIOTIGENIN TRIACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₃H₅₀O₈
CH$EXACT_MASS: 574.35057
CH$SMILES: [H]C(C1)(O5)C(C(C)C5(C6)OCC(C6)C)([H])C(C4)(C1(C([H])(C3)C(C4)([H])C(C)(C2)C(C3)([H])C(OC(C)=O)C(C2OC(C)=O)OC(C)=O)[H])C
CH$IUPAC: InChI=1S/C33H50O8/c1-17-10-13-33(37-16-17)18(2)28-26(41-33)14-25-22-8-9-24-29(39-20(4)35)30(40-21(5)36)27(38-19(3)34)15-32(24,7)23(22)11-12-31(25,28)6/h17-18,22-30H,8-16H2,1-7H3/t17-,18+,22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1
CH$LINK: INCHIKEY NDAJYCUWBPMDDU-DSEUKREJSA-N

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-000l-4910210000-490fd0cf80d5b7a0ff1a
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  18 1.34 13
  28 9.32 93
  29 1.34 13
  41 4.26 43
  42 2.15 22
  43 43 430
  44 1.29 13
  55 5.39 54
  56 1.24 12
  57 1.94 19
  67 2.96 30
  68 11.2 112
  70 1.62 16
  71 1.46 15
  79 2.85 29
  81 4.9 49
  83 2.1 21
  85 1.29 13
  91 2.75 28
  93 5.12 51
  94 1.12 11
  95 5.39 54
  96 1.12 11
  99 1.01 10
  103 1.13 11
  105 4.58 46
  106 1.18 12
  107 5.19 52
  108 2.05 21
  109 4.85 49
  110 1.08 11
  111 1.13 11
  115 6.2 62
  117 1.12 11
  119 3.18 32
  120 1.24 12
  121 5.39 54
  122 2.59 26
  123 1.94 19
  125 2.86 29
  126 3.35 34
  131 2.37 24
  133 2.81 28
  135 1.94 19
  138 3.88 39
  139 99.99 999
  140 17.1 171
  141 2.37 24
  143 1.94 19
  145 2.69 27
  147 3.02 30
  149 1.56 16
  155 1.19 12
  157 2.21 22
  159 2.49 25
  161 2.27 23
  163 1.24 12
  167 2.11 21
  168 3.39 34
  169 1.62 16
  170 1.02 10
  171 1.35 14
  172 1.46 15
  173 1.73 17
  175 1.4 14
  185 1.08 11
  189 1.02 10
  197 1.08 11
  199 1.29 13
  201 1.35 14
  211 1.19 12
  212 1.02 10
  213 1.3 13
  227 1.02 10
  229 1.56 16
  251 2.54 25
  265 1.73 17
  269 3.18 32
  280 5.29 53
  281 1.99 20
  283 1.08 11
  297 1.13 11
  298 2.16 22
  311 1.08 11
  325 1.51 15
  329 1.02 10
  340 6.49 65
  341 2.8 28
  342 1.67 17
  343 1.62 16
  400 11.83 118
  401 3.58 36
  431 14.8 148
  432 4.06 41
  445 6.05 61
  446 1.68 17
  460 4.26 43
  461 1.51 15
  475 1.13 11
  502 6.7 67
  503 2.21 22
  505 1.24 12
  515 1.62 16
  574 9.27 93
  575 3.24 32
//