| ReSpect |
ACCESSION
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cyanidin-3,5-di-O-glucoside chloride; MS2; Q-Tof; [M-2H]-
2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN
Record Data
| Tag | Sub Tag | Data |
|---|---|---|
| ACCESSION | PT208340 | |
| RECORD_TITLE | cyanidin-3,5-di-O-glucoside chloride; MS2; Q-Tof; [M-2H]- | |
| DATE | 2008.7.28 | |
| AUTHORS | Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN. | |
| COPYRIGHT | Copyright(C) 2009 Plant Science Center, RIKEN | |
| COMMENTS | Build 1 2009/06/24 | |
| COMMENTS | Acquisition and generation of the data is financially supported in part by CREST/JST. | |
| STRUCTURE_FILE_NAME | N/A | |
| CH$ NAME | cyanidin-3,5-di-O-glucoside chloride | |
| CH$ NAME | Cynd-3-Glc-5-Glc | |
| CH$ NAME | Cyanin | |
| CH$ NAME | 2-(3,4-Dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium | |
| CH$ NAME | (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol | |
| CH$ COMPOUND_CLASS | CLASS1 | Flavonoid |
| CH$ COMPOUND_CLASS | CLASS2 | Anthocyanin |
| CH$ COMPOUND_CLASS | CLASS3 | Cyanidin glycoside |
| CH$ FORMULA | C27H31O16 | |
| CH$ EXACT_MASS | 611.53 | |
| CH$ LINK | CAS | 2611-67-8 |
| CH$ SMILES | C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O | |
| CH$ IUPAC | InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O16/h30-32H/q+1 | |
| AC$ INSTRUMENT | Q-Tof Premier, Waters | |
| AC$ INSTRUMENT_TYPE | N/A | |
| AC$ ANALYTICAL_CONDITION | MS_TYPE | LC-Q-TOF/MS |
| AC$ ANALYTICAL_CONDITION | IONIZATION | ESI |
| AC$ ANALYTICAL_CONDITION | SOURCE_TEMPERATURE | 120 C |
| AC$ ANALYTICAL_CONDITION | PRECURSOR_SELECTION | Q |
| AC$ ANALYTICAL_CONDITION | FRAGMENTATION_EQUIPMENT | Q |
| AC$ ANALYTICAL_CONDITION | FRAGMENTATION_METHOD | LOW-ENERGY CID |
| AC$ ANALYTICAL_CONDITION | COLLISION_ENERGY | Ramp 5-45 V |
| AC$ ANALYTICAL_CONDITION | SPECTRUM_TYPE | TOF |
| AC$ ANALYTICAL_CONDITION | DATAFORMAT | Continuum |
| AC$ ANALYTICAL_CONDITION | SOLVENT | CH3CN/H2O |
| AC$ ANALYTICAL_CONDITION | MODE | NEGATIVE |
| AC$ ANALYTICAL_CONDITION | CAPILLARY_VOLTAGE | 3.0 kV |
| AC$ ANALYTICAL_CONDITION | SAMPLING_CONE | 35.0 V |
| MS$ FOCUSED_ION | ION_TYPE | [M-2H]- |
| MS$ FOCUSED_ION | PRECURSOR_M/Z | 609.14558 |
| PK$ NUM_PEAK | 10 | |
| PK$ PEAK |
m/z int. rel.int. ![[-]](/menta.cgi/static/respect/images/iconMinus.gif){kind=small} m/z
Intensity
Relative intensity
125.0234
35.47
122
147.0094
30.83
106
227.0353
32.48
112
255.0302
53.52
185
283.0253
230.8
800
284.0337
106.4
368
285.0411
278.7
966
446.086
101.7
352
447.0934
288.2
999
609.1456
252.7
875
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