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
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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. ![]() ![]() ![]()
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
|