| ReSpect |
ACCESSION
|
||||
![[Help]](/menta.cgi/static/respect/images/iconHelp.gif){kind=small} Help is displayed.
|
Rutin ; MS2; QqQ; negative; CE 20 V
2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN
Record Data
| Tag | Sub Tag | Data |
|---|---|---|
| ACCESSION | PS045408 | |
| RECORD_TITLE | Rutin ; MS2; QqQ; negative; 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 | NEGATIVE |
| MS$ FOCUSED_ION | ION_TYPE | [M-H]- |
| MS$ FOCUSED_ION | PRECURSOR_M/Z | 609.57 |
| PK$ NUM_PEAK | 4 | |
| PK$ PEAK |
m/z int. rel.int. ![[-]](/menta.cgi/static/respect/images/iconMinus.gif){kind=small} m/z
Intensity
Relative intensity
608
279131
412
609
675691
999
610
607961
898
611
34932
51
|
