ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002973
RECORD_TITLE: RUBRATOXIN B TRIACETATE; 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$NAME: RUBRATOXIN B TRIACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₂H₃₆O₁₄
CH$EXACT_MASS: 644.21051
CH$SMILES: O=c(o4)c(C3C(CCCCCC)OC(C)=O)c(c4=O)CC(Cc(c(=O)2)c(C3OC(C)=O)c(o2)=O)C(OC(C)=O)C(C1)OC(C=C1)=O
CH$IUPAC: InChI=1S/C32H36O14/c1-5-6-7-8-10-21(41-15(2)33)26-24-19(29(37)45-31(24)39)13-18(27(42-16(3)34)22-11-9-12-23(36)44-22)14-20-25(28(26)43-17(4)35)32(40)46-30(20)38/h9,12,18,21-22,26-28H,5-8,10-11,13-14H2,1-4H3
CH$LINK: INCHIKEY RLPCKDQGNOVADL-UHFFFAOYSA-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$SPLASH: splash10-0006-9100000000-9e291cc3e7a7d05627cb
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  27 7.5 75
  28 11.1 111
  29 11.3 113
  31 0.31 3
  39 3.6 36
  40 1.7 17
  41 11.6 116
  42 0.21 2
  43 99.99 999
  44 3.4 34
  45 4.8 48
  53 0.11 1
  54 0.5 5
  55 4.6 46
  56 0.5 5
  57 0.08 1
  60 2.4 24
  61 0.7 7
  65 0.8 8
  67 0.15 2
  68 4.8 48
  69 7.4 74
  70 1.3 13
  71 0.05 1
  77 1 10
  79 1 10
  81 1.8 18
  82 0.07 1
  83 0.6 6
  91 1.3 13
  93 0.6 6
  95 0.25 3
  96 1.2 12
  97 34.2 342
  98 8.9 89
  99 0.12 1
  103 0.6 6
  105 0.5 5
  107 0.5 5
  109 0.08 1
  110 0.8 8
  112 0.8 8
  113 0.7 7
  115 0.15 2
  127 1.9 19
  128 1.1 11
  129 0.9 9
  131 0.05 1
  135 0.5 5
  136 0.8 8
  137 4.3 43
  138 0.05 1
  139 4 40
  140 4 40
  141 2.9 29
  152 0.07 1
  153 0.8 8
  155 1.5 15
  165 1 10
  167 0.06 1
  169 0.6 6
  178 0.6 6
  179 0.7 7
  187 0.05 1
  189 0.6 6
  197 2.6 26
  199 0.5 5
  215 0.05 1
  239 0.5 5
  262 0.5 5
  297 0.5 5
  368 0.13 1
  369 0.6 6
  386 3 30
  387 1.3 13
  404 0.11 1
  416 0.4 4
  428 1.2 12
  429 1.1 11
  430 0.06 1
  446 4 40
  447 1 10
  472 0.7 7
  488 0.82 8
  489 2.3 23
  514 0.4 4
  517 0.6 6
  524 0.03 0
  542 1 10
  543 0.5 5
  585 0.4 4
  602 0.03 0
  644 0.3 3
//