ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002972
RECORD_TITLE: RUBRATOXIN B; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: RUBRATOXIN B
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₃₀O₁₁
CH$EXACT_MASS: 518.17881
CH$SMILES: c(C2C(CCCCCC)([H])O)(c4=O)c(c(o4)=O)CC(C([H])(O)C(C3)(OC(=O)C=C3)[H])([H])Cc(c(C([H])(O)2)1)c(oc1=O)=O
CH$IUPAC: InChI=1S/C26H30O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3/t12-,15+,16-,20?,21-,22?/m0/s1
CH$LINK: INCHIKEY ZJTBTDVZNGBSNG-WTFOXLIOSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0006-9400000000-55706c059a116fee42ce
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  27 15.1 151
  29 5.2 52
  30 0.7 7
  31 0.15 2
  39 12.7 127
  40 3.6 36
  41 37 370
  42 0.72 7
  43 99.99 999
  44 73.2 732
  45 3.1 31
  46 0.29 3
  50 1.7 17
  51 3.2 32
  52 1.5 15
  53 0.85 9
  54 2.5 25
  55 20.6 206
  56 3.4 34
  57 1.76 18
  58 3.3 33
  60 1.3 13
  63 2.5 25
  64 0.11 1
  65 5.2 52
  66 2 20
  67 5.2 52
  68 0.05 1
  69 8.8 88
  70 2.8 28
  71 3.4 34
  72 0.13 1
  73 1.8 18
  77 8.2 82
  78 3.5 35
  79 0.83 8
  80 1.6 16
  81 6.8 68
  82 3.9 39
  83 0.54 5
  84 1.7 17
  85 22.8 228
  86 1.6 16
  89 0.21 2
  91 11.9 119
  92 2.1 21
  93 2.5 25
  94 0.25 3
  95 6 60
  96 1.7 17
  97 14.9 149
  98 0.55 6
  99 1.9 19
  103 3.8 38
  104 2.6 26
  105 0.76 8
  106 1.6 16
  107 4.2 42
  108 1.4 14
  109 1.77 18
  110 6 60
  111 4.4 44
  113 47.2 472
  114 0.42 4
  115 16.3 163
  116 7.8 78
  117 6.5 65
  118 0.02 0
  119 3.7 37
  120 1.3 13
  121 1.9 19
  123 0.18 2
  126 1.5 15
  127 3.1 31
  128 4.9 49
  129 0.55 6
  130 1.8 18
  131 4.7 47
  132 2 20
  133 0.54 5
  134 1.8 18
  135 3.5 35
  136 2.1 21
  137 0.16 2
  141 2.5 25
  143 2.9 29
  144 21.2 212
  145 0.71 7
  146 3.2 32
  147 5 50
  148 2 20
  149 0.25 3
  155 2 20
  157 2.5 25
  158 1.4 14
  159 0.32 3
  160 2.9 29
  161 7.3 73
  162 3.1 31
  163 0.18 2
  165 2 20
  169 1.9 19
  171 2 20
  173 0.38 4
  174 2 20
  175 2.7 27
  185 1.9 19
  187 0.22 2
  189 2.2 22
  225 1.9 19
  227 2.2 22
  229 0.22 2
  241 1.7 17
  243 2 20
  256 1.9 19
  257 0.21 2
  269 2.4 24
  270 1.6 16
  271 3.8 38
  272 0.22 2
  273 1.6 16
  274 2.1 21
  275 2.5 25
  287 0.15 2
  289 1.6 16
  297 1.5 15
  315 3.7 37
  316 0.17 2
  330 2.1 21
  331 1.9 19
  340 1.7 17
  343 0.02 0
  358 2.2 22
  376 1.6 16
  384 2.9 29
  386 0.16 2
  400 1.5 15
  402 1.5 15
  412 1.7 17
  428 0.23 2
  438 1.1 11
  456 2.7 27
  474 0.4 4
//