MassBank Record: JP000159



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

ACCESSION: JP000159
RECORD_TITLE: CHALCOMORACIN; EI-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$INSTRUMENT: JEOL JMS-01-SG-2 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0006-5964000000-b25faf1953c08dea8210 PK$NUM_PEAK: 188 PK$PEAK: m/z int. rel.int. 20 5.37 54 26 4.38 44 28 3 30 31 2.01 20 36 1.8 18 38 2.19 22 40 5.13 51 44 35.95 360 46 1.14 11 50 3.51 35 51 8.94 89 52 3.46 35 53 7.95 80 54 4.35 44 60 4.64 46 61 1.54 15 62 1.78 18 63 5.28 53 64 4.09 41 65 6.5 65 66 2.65 27 67 4.78 48 68 3.14 31 73 4.26 43 74 2.98 30 75 2.71 27 76 2.23 22 77 4.06 41 78 3.88 39 79 4.93 49 80 1.87 19 82 5.04 50 84 2.69 27 87 2.07 21 89 2.96 30 91 2.72 27 92 2.79 28 94 5 50 96 1.67 17 98 2.87 29 99 1.55 16 101 2.56 26 102 1.86 19 103 2.83 28 105 5.03 50 107 6.67 67 110 26.35 264 111 2.2 22 112 1.4 14 113 1.23 12 115 8.53 85 116 1.86 19 117 2.04 20 118 1.68 17 119 1.98 20 121 14.05 141 122 10.33 103 123 43.64 436 124 3.81 38 125 1.28 13 127 3.52 35 128 5.47 55 129 2.78 28 130 1.64 16 131 2.56 26 133 1.06 11 134 4.66 47 136 1.58 16 137 1.96 20 139 3.93 39 140 1.64 16 142 1.4 14 144 2.14 21 145 2.84 28 147 4.36 44 148 1.16 12 149 5.68 57 150 2.09 21 151 1.49 15 152 2.84 28 153 1.74 17 155 1.31 13 157 4.15 42 158 2.29 23 159 1.78 18 160 1.2 12 161 5.34 53 163 6.42 64 164 1.2 12 165 3.45 35 166 3.69 37 167 1.24 12 168 3.51 35 169 2.84 28 171 2.26 23 173 2.29 23 175 1.13 11 176 2.26 23 177 1.58 16 178 20.51 205 179 4.41 44 181 1.35 14 184 1.83 18 185 5.83 58 186 3.53 35 187 1.01 10 189 1.64 16 194 1.69 17 195 1.42 14 197 4.21 42 198 1.26 13 199 1.37 14 203 1.7 17 205 1.67 17 210 1.31 13 211 11.64 116 212 4.03 40 213 14.07 141 214 1.84 18 215 1.67 17 223 2.26 23 224 1.47 15 225 1.09 11 226 1.66 17 227 1.65 17 228 1.25 13 232 1.17 12 235 2.95 30 239 1.25 13 241 4.62 46 242 99.99 999 243 14.94 149 244 1.92 19 249 1.95 20 251 1.26 13 255 2.16 22 262 1.52 15 263 2.56 26 267 3.04 30 268 3.17 32 269 1.06 11 278 2.61 26 279 2.53 25 281 2.05 21 287 1.47 15 291 1.05 11 292 1.15 12 293 19.36 194 294 3.47 35 295 1 10 301 2.05 21 303 1.74 17 304 1.76 18 305 1.03 10 308 4.25 43 309 1.4 14 310 2.16 22 314 1.35 14 315 3.44 34 316 1.34 13 317 7.59 76 318 1.77 18 319 2.01 20 323 1.33 13 324 3.59 36 329 3.05 31 330 1.43 14 331 7.63 76 332 10.32 103 333 6.06 61 334 1.97 20 343 2.41 24 344 1.16 12 345 6.32 63 346 1.2 12 371 3.38 34 373 10.84 108 374 3.21 32 375 1 10 385 3.85 39 386 3.08 31 387 11.6 116 388 30.32 303 389 8.61 86 390 2.92 29 449 2.51 25 450 1.26 13 630 1.2 12 //