| ReSpect |
ACCESSION
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(+)-Catechin hydrate; MS2; QqQ; positive; CE 20 V
2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN
Record Data
| Tag | Sub Tag | Data |
|---|---|---|
| ACCESSION | PS045502 | |
| RECORD_TITLE | (+)-Catechin hydrate; 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, 02567-24. | |
| COMMENTS | PRIMe compound in-house ID T0002 | |
| 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 | (+)-Catechin hydrate | |
| CH$ NAME | Ct | |
| CH$ NAME | Cyanidanol | |
| CH$ NAME | Cianidanol | |
| CH$ NAME | Catechuic Acid | |
| CH$ NAME | Catechinic acid | |
| CH$ NAME | catechol | |
| CH$ NAME | trans-3,3',4',5,7-Pentahydroxyflavane | |
| CH$ NAME | 3,3',4',5,7-Flavanpentol | |
| CH$ NAME | (2R,3S)-(+)-Catechin | |
| CH$ NAME | 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol | |
| CH$ COMPOUND_CLASS | CLASS1 | Flavonoid |
| CH$ COMPOUND_CLASS | CLASS2 | Flavanol |
| CH$ COMPOUND_CLASS | CLASS3 | Catechin |
| CH$ FORMULA | C15H14O6 | |
| CH$ EXACT_MASS | 290.079 | |
| CH$ LINK | CAS | 154-23-4 |
| CH$ LINK | KEGG |
C06562
|
| CH$ LINK | PUBCHEM |
CID 9064
|
| CH$ SMILES | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O | |
| CH$ INCHI | InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 | |
| CH$ IUPAC | (2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol | |
| 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 | 291.27 |
| PK$ NUM_PEAK | 9 | |
| PK$ PEAK |
m/z int. rel.int. ![[-]](/menta.cgi/static/respect/images/iconMinus.gif){kind=small} m/z
Intensity
Relative intensity
122
4911
54
123
27801
310
138
13212
147
139
89485
999
147
4561
50
164
4580
51
165
21549
240
290
6994
78
291
17791
198
|
