| ReSpect |
ACCESSION
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quercetin-3-O-beta-glucopyranoside; MS2; QqQ; negative; CE 30 V
2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN
Record Data
| Tag | Sub Tag | Data |
|---|---|---|
| ACCESSION | PS043309 | |
| RECORD_TITLE | quercetin-3-O-beta-glucopyranoside; MS2; QqQ; negative; CE 30 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, 1327 S. | |
| COMMENTS | PRIMe compound in-house ID H0041 | |
| 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 | quercetin-3-O-beta-glucopyranoside | |
| CH$ NAME | Quer-3-Glc | |
| CH$ NAME | Hirsutrin | |
| CH$ NAME | Isoquercetin | |
| CH$ NAME | 3-Glucosylquercetin | |
| CH$ NAME | Isotrifoliin | |
| CH$ NAME | Quercetin-3-glucoside | |
| CH$ NAME | 2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one | |
| CH$ COMPOUND_CLASS | CLASS1 | Flavonoid |
| CH$ COMPOUND_CLASS | CLASS2 | Flavonol |
| CH$ COMPOUND_CLASS | CLASS3 | Quercetin glycoside |
| CH$ FORMULA | C21H20O12 | |
| CH$ EXACT_MASS | 464.095 | |
| CH$ LINK | CAS | 482-35-9 |
| CH$ LINK | KEGG |
C05623
|
| CH$ LINK | PUBCHEM |
CID 5280804
|
| CH$ SMILES | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O | |
| CH$ INCHI | InChI=1/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 | |
| CH$ IUPAC | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one | |
| 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 | 30 |
| AC$ ANALYTICAL_CONDITION | SPECTRUM_TYPE | Q |
| AC$ ANALYTICAL_CONDITION | DATAFORMAT | CENTROID |
| AC$ ANALYTICAL_CONDITION | MODE | NEGATIVE |
| MS$ FOCUSED_ION | ION_TYPE | [M-H]- |
| MS$ FOCUSED_ION | PRECURSOR_M/Z | 463.41 |
| PK$ NUM_PEAK | 7 | |
| PK$ PEAK |
m/z int. rel.int. ![[-]](/menta.cgi/static/respect/images/iconMinus.gif){kind=small} m/z
Intensity
Relative intensity
299
18077
224
300
59212
735
301
37107
460
461
6226
77
462
36692
455
463
80433
999
464
25182
312
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