MassBank Record: JP000161



 CHALCOMORACIN; CI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 11 345 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 13.34 133 340 4.18 42 341 1.17 12 431 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 //