MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000160
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
//