MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000161
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
//