ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000160
RECORD_TITLE: CHALCOMORACIN; FD-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$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: FD-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-008a-0003409000-b97c95f05b7f4a44891a
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  242 16.4 164
  243 9.8 98
  315 13.6 136
  316 0.2 2
  322 23.6 236
  323 30.6 306
  324 40.8 408
  388 8.07 81
  389 50.5 505
  420 9.9 99
  421 12.6 126
  422 0.75 8
  449 27.2 272
  450 39.8 398
  451 30.3 303
  470 7.02 70
  471 45.9 459
  472 13.8 138
  486 8.5 85
  487 1.18 12
  520 13.5 135
  521 12.7 127
  581 10 100
  582 0.39 4
  626 15.2 152
  627 4.7 47
  628 5.2 52
  629 2.23 22
  630 89.9 899
  631 55.3 553
  632 33.8 338
  646 0.96 10
  647 12.5 125
  648 99.99 999
  649 56 560
  650 30.2 302
//