Delphinidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside); MS2; QqQ; positive; CE 50 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS122405
RECORD_TITLE Delphinidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside); MS2; QqQ; positive; CE 50 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 polyphenols, Jan-07.
COMMENTS PRIMe compound in-house ID V0098
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 Delphinidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside)
CH$ NAME Dp 3-Samb
CH$ NAME delphinidin-3-sambubioside
CH$ NAME Cannabinin
CH$ NAME Hibiscin
CH$ COMPOUND_CLASS CLASS1 Flavonoid
CH$ COMPOUND_CLASS CLASS2 Anthocyanin
CH$ COMPOUND_CLASS CLASS3 Delphinidin glycoside
CH$ FORMULA C26H29O16
CH$ EXACT_MASS 597.145
CH$ LINK CAS 53158-73-9
CH$ LINK KEGG -
CH$ LINK PUBCHEM CID -
CH$ SMILES no data
CH$ INCHI no data
CH$ IUPAC no data
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 50
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 597.52
PK$ NUM_PEAK 4
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
301
43117
92
302
151584
325
303
465921
999
304
90889
194

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