| ReSpect |
ACCESSION
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kaempferol-3-O-rutinoside; MS2; QqQ; positive; CE 20 V
2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN
Record Data
| Tag | Sub Tag | Data |
|---|---|---|
| ACCESSION | PS042302 | |
| RECORD_TITLE | kaempferol-3-O-rutinoside; 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, 1053 S. | |
| COMMENTS | PRIMe compound in-house ID H0031 | |
| 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 | kaempferol-3-O-rutinoside | |
| CH$ NAME | Kaem-3-Glc-6pp-Rha | |
| CH$ NAME | Nicotiflorin | |
| CH$ NAME | kaempferol-3-rhamnoglucoside | |
| CH$ COMPOUND_CLASS | CLASS1 | Flavonoid |
| CH$ COMPOUND_CLASS | CLASS2 | Flavonol |
| CH$ COMPOUND_CLASS | CLASS3 | Kaempferol glycoside |
| CH$ FORMULA | C27H30O15 | |
| CH$ EXACT_MASS | 594.158 | |
| CH$ LINK | CAS | 17650-84-9 |
| CH$ LINK | KEGG | - |
| CH$ LINK | PUBCHEM |
CID 5318767
|
| 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 | |
| CH$ INCHI | InChI=1/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 | |
| CH$ IUPAC | 5,7-dihydroxy-2-(4-hydroxyphenyl)-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 | 595.53 |
| PK$ NUM_PEAK | 10 | |
| PK$ PEAK |
m/z int. rel.int. ![[-]](/menta.cgi/static/respect/images/iconMinus.gif){kind=small} m/z
Intensity
Relative intensity
147
13699
89
286
36758
240
287
152635
999
288
15597
102
448
12123
79
449
66707
436
450
15824
103
594
6280
41
595
26404
172
596
12185
79
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