ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000161
RECORD_TITLE: CHALCOMORACIN; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUKUSHIMA K, INST. FOR CHEMOBIODYNAMICS, CHIBA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: CHALCOMORACIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₉H₃₆O₉
CH$EXACT_MASS: 648.23593
CH$SMILES: c(c1)c(cc(o2)c1cc2c(c6)cc(c(c6O)C(C3C(=O)c(c5O)ccc(c5CC=C(C)C)O)C=C(CC(c(c(O)4)ccc(O)c4)3)C)O)O
CH$IUPAC: InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3
CH$LINK: INCHIKEY SEHVRKPXIDOTRX-UHFFFAOYSA-N

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-0006-0494000000-a7e88a1565fe840315d5
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  107 1.29 13
  110 6.86 69
  111 14.16 142
  112 1.14 11
  121 1.15 12
  123 17.73 177
  124 3.29 33
  135 1.28 13
  137 1.29 13
  149 1.4 14
  151 1.17 12
  161 1.14 11
  163 4.29 43
  165 4.15 42
  177 3.29 33
  178 15.16 152
  179 22.31 223
  180 2.29 23
  211 4.15 42
  212 2.15 22
  213 5.29 53
  225 1.14 11
  241 1 10
  242 59.35 594
  243 99.99 999
  244 14.25 143
  245 1.16 12
  255 1.3 13
  267 1.1 11
  269 1 10
  281 1.4 14
  283 2.43 24
  285 7.45 75
  286 1.3 13
  293 4.29 43
  308 7.42 74
  309 12.37 124
  310 4.22 42
  311 3.22 32
  323 3.16 32
  324 4.43 44
  325 8.18 82
  326 1.01 10
  331 1.14 11
  332 1.16 12
  333 8.22 82
  334 1.13 11
  340 4.18 42
  341 1.17 12
  345 1.29 13
  351 1.26 13
  373 1.27 13
  375 1.29 13
  384 1.15 12
  385 3 30
  386 2.3 23
  387 6.22 62
  388 10.87 109
  389 13.34 133
  431 1.42 14
  451 2.56 26
  453 1.63 16
  521 2.15 22
  630 2.13 21
  631 3.88 39
  632 1.74 17
//