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Cyanidin chloride; MS2; QqQ; positive; CE 10 V
2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN
Record Data
Tag | Sub Tag | Data |
---|---|---|
ACCESSION | PS039601 | |
RECORD_TITLE | Cyanidin chloride; MS2; QqQ; positive; CE 10 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, 0909 S. | |
COMMENTS | PRIMe compound in-house ID H0004 | |
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 | Cyanidin chloride | |
CH$ NAME | Cynd | |
CH$ NAME | 3,3',4',5,7-pentahydroxy flavylium | |
CH$ NAME | Cyanidol | |
CH$ COMPOUND_CLASS | CLASS1 | Flavonoid |
CH$ COMPOUND_CLASS | CLASS2 | Anthocyanin |
CH$ COMPOUND_CLASS | CLASS3 | Cyanidin |
CH$ FORMULA | C15H11O6 | |
CH$ EXACT_MASS | 287.055 | |
CH$ LINK | CAS | 528-58-5 |
CH$ LINK | KEGG |
C05905
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CH$ LINK | PUBCHEM |
CID 128861
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CH$ SMILES | C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O)O | |
CH$ INCHI | InChI=1/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1/fC15H11O6/h16-20H/q+1 | |
CH$ IUPAC | 2-(3,4-dihydroxyphenyl)chromenylium-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 | 10 |
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 | 287.29 |
PK$ NUM_PEAK | 2 | |
PK$ PEAK |
m/z int. rel.int. ![]() ![]() ![]()
286
12011
134
287
89306
999
|