| ReSpect |
ACCESSION
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Quercetin-3-Rhamnoside; MS2; QqQ; negative; CE 30 V
2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN
Record Data
| Tag | Sub Tag | Data |
|---|---|---|
| ACCESSION | PS093509 | |
| RECORD_TITLE | Quercetin-3-Rhamnoside; 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 AnalytiCon, NP-000463. | |
| COMMENTS | PRIMe compound in-house ID T0167 | |
| 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-Rhamnoside | |
| CH$ NAME | Quer-3-Rha | |
| CH$ NAME | Quercitrin | |
| CH$ NAME | thujin | |
| CH$ NAME | Quercetrin | |
| CH$ NAME | Quercimelin | |
| CH$ NAME | Quercitroside | |
| CH$ NAME | quercetin-3-O-rhamnoside | |
| CH$ NAME | Quercetin- 3-(6-deoxy-alpha-L-mannopyranoside) | |
| CH$ NAME | 3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside | |
| CH$ COMPOUND_CLASS | CLASS1 | Flavonoid |
| CH$ COMPOUND_CLASS | CLASS2 | Flavonol |
| CH$ COMPOUND_CLASS | CLASS3 | Quercetin glycoside |
| CH$ FORMULA | C21H20O11 | |
| CH$ EXACT_MASS | 448.1 | |
| CH$ LINK | CAS | 522-12-3 |
| CH$ LINK | KEGG |
C01750
|
| CH$ LINK | PUBCHEM |
CID 5280459
|
| CH$ SMILES | CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O | |
| CH$ INCHI | InChI=1/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 | |
| CH$ IUPAC | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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 | 447.41 |
| 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
22617
295
300
76469
999
301
33696
440
302
3310
43
446
18410
240
447
52935
691
448
15778
206
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