| ReSpect |
ACCESSION
|
||||
![[Help]](/menta.cgi/static/respect/images/iconHelp.gif){kind=small} Help is displayed.
|
cyanidin-3-glucoside chloride; MS2; QqQ; positive; CE 20 V
2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN
Record Data
| Tag | Sub Tag | Data |
|---|---|---|
| ACCESSION | PS083602 | |
| RECORD_TITLE | cyanidin-3-glucoside chloride; MS2; QqQ; positive; CE 20 V | |
| DATE | 2009.2.9 | |
| AUTHORS | Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN | |
| COPYRIGHT | Copyright(C) 2008 Plant Science Center, RIKEN | |
| COMMENTS | Build 5 | |
| COMMENTS | Data acquisition and generation is financially supported in part by CREST/JST. | |
| COMMENTS | Source compound EXTRASYNTHESE S.A, 0915 S. | |
| COMMENTS | PRIMe compound in-house ID S0275 | |
| COMMENTS | This spectra was automatically generated from the raw data without manual curation of data quality. | |
| COMMENTS | The spectral data and services are available to the research and academic community only. | |
| COMMENTS | All users must cite follwing literature in publication(s). | |
| PUBLICATION | Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183 | |
| STRUCTURE_FILE_NAME | N/A | |
| CH$ NAME | cyanidin-3-glucoside chloride | |
| CH$ NAME | Cynd-3-Glc | |
| CH$ NAME | Kuromanin | |
| CH$ NAME | Asterin | |
| CH$ NAME | Chrysanthemin | |
| CH$ NAME | Chrysontemin | |
| CH$ NAME | Glucocyanidin | |
| CH$ NAME | Cyanidin 3-beta-glucopyranoside | |
| CH$ NAME | 3,3',4',5,7-Pentahydroxyflavylium chloride, 3-glucoside | |
| CH$ COMPOUND_CLASS | CLASS1 | Flavonoid |
| CH$ COMPOUND_CLASS | CLASS2 | Anthocyanin |
| CH$ COMPOUND_CLASS | CLASS3 | Cyanidin glycoside |
| CH$ FORMULA | C21H21O11 | |
| CH$ EXACT_MASS | 449.108 | |
| CH$ LINK | CAS | 7084-24-4 |
| CH$ LINK | KEGG |
C08604
|
| CH$ LINK | PUBCHEM |
CID 441667
|
| CH$ SMILES | C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O | |
| CH$ INCHI | InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 | |
| CH$ IUPAC | (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol | |
| AC$ INSTRUMENT | TQD, Waters | |
| AC$ INSTRUMENT_TYPE | N/A | |
| AC$ ANALYTICAL_CONDITION | MS_TYPE | Flow-injection QqQ/MS |
| AC$ ANALYTICAL_CONDITION | IONIZATION | ESI |
| 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 | 20 |
| AC$ ANALYTICAL_CONDITION | SPECTRUM_TYPE | Q |
| AC$ ANALYTICAL_CONDITION | DATAFORMAT | CENTROID |
| AC$ ANALYTICAL_CONDITION | MODE | POSITIVE |
| MS$ FOCUSED_ION | ION_TYPE | [M+H]+ |
| MS$ FOCUSED_ION | PRECURSOR_M/Z | 449.38 |
| PK$ NUM_PEAK | 5 | |
| PK$ PEAK |
m/z int. rel.int. ![[-]](/menta.cgi/static/respect/images/iconMinus.gif){kind=small} m/z
Intensity
Relative intensity
286
40844
111
287
364425
999
448
72527
198
449
169252
463
450
45900
125
|
