apigenin-7-O-glucoside; MS2; QqQ; negative; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS041307
RECORD_TITLE apigenin-7-O-glucoside; MS2; QqQ; negative; 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, 1004 S.
COMMENTS PRIMe compound in-house ID H0021
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 apigenin-7-O-glucoside
CH$ NAME Apig-7-Glc
CH$ NAME Apigetrin
CH$ NAME Cossmetin
CH$ NAME Cosmosiine
CH$ NAME Cosmosioside
CH$ NAME Apigenin 7-O-beta-D-glucopyranoside
CH$ NAME 7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone
CH$ NAME 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxy-beta-D-phenyl)-4H-1-benzopyran-4-one
CH$ COMPOUND_CLASS CLASS1 Flavonoid
CH$ COMPOUND_CLASS CLASS2 Flavone
CH$ COMPOUND_CLASS CLASS3 Apigenin glycoside
CH$ FORMULA C21H20O10
CH$ EXACT_MASS 432.105
CH$ LINK CAS 578-74-5
CH$ LINK KEGG C04608 LinkIcon
CH$ LINK PUBCHEM CID 5280704 LinkIcon
CH$ SMILES C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
CH$ INCHI InChI=1/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
CH$ IUPAC 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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 10
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE NEGATIVE
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 431.4
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
430
166316
241
431
687675
999
432
68146
98

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