| ReSpect |
ACCESSION
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Rutin ; MS2; QqQ; positive; CE 20 V
2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN
Record Data
| Tag | Sub Tag | Data |
|---|---|---|
| ACCESSION | PS045402 | |
| RECORD_TITLE | Rutin ; 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 Nacalai-T, 30319-62. | |
| COMMENTS | PRIMe compound in-house ID T0001 | |
| 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 | Rutin | |
| CH$ NAME | Quer-3-Glc-6pp-Rha | |
| CH$ NAME | quercetin-3-O-rutinoside | |
| CH$ NAME | rutoside | |
| CH$ NAME | Rutinic acid | |
| CH$ NAME | Vitamin P | |
| CH$ NAME | Quercetin, 3-(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside | |
| CH$ NAME | 3,3',4',5,7-Pentahydroxyflavone-3-rhamnoglucoside | |
| CH$ NAME | 3,3',4',5,7-pentahydroxyflavone-3-rutinoside | |
| CH$ NAME | Bioflavonoid | |
| CH$ NAME | Birutan | |
| CH$ NAME | Eldrin | |
| CH$ NAME | Globulariacitrin | |
| CH$ NAME | Globularicitrin | |
| CH$ NAME | Ilixathin | |
| CH$ NAME | Melin | |
| CH$ NAME | Myrticalorin | |
| CH$ NAME | Myrticolorin | |
| CH$ NAME | Osyritin | |
| CH$ NAME | Osyritrin | |
| CH$ NAME | Oxyritin | |
| CH$ NAME | Paliuroside | |
| CH$ NAME | Phytomelin | |
| CH$ NAME | Rutabion | |
| CH$ NAME | Sophorin | |
| CH$ NAME | Tanrutin | |
| CH$ NAME | Violaquercitrin | |
| CH$ COMPOUND_CLASS | CLASS1 | Flavonoid |
| CH$ COMPOUND_CLASS | CLASS2 | Flavonol |
| CH$ COMPOUND_CLASS | CLASS3 | Quercetin glycoside |
| CH$ FORMULA | C27H30O16 | |
| CH$ EXACT_MASS | 610.153 | |
| CH$ LINK | CAS | 153-18-4 |
| CH$ LINK | KEGG |
C05625
|
| CH$ LINK | PUBCHEM |
CID 5280805
|
| CH$ SMILES | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O | |
| CH$ INCHI | InChI=1/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 | |
| CH$ IUPAC | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]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 | 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 | 611.49 |
| PK$ NUM_PEAK | 14 | |
| PK$ PEAK |
m/z int. rel.int. ![[-]](/menta.cgi/static/respect/images/iconMinus.gif){kind=small} m/z
Intensity
Relative intensity
85
2835
30
129
4101
44
146
4197
45
147
15438
167
302
25201
273
303
92056
999
304
9040
98
464
21889
237
465
53302
578
466
12049
130
610
10339
112
611
32035
347
612
14073
152
613
5245
56
|
