Rutin ; MS2; QqQ; positive; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS045402
RECORD_TITLE Rutin ; 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, 30319-62.
COMMENTS PRIMe compound in-house ID T0001
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 Rutin
CH$ NAME Quer-3-Glc-6pp-Rha
CH$ NAME quercetin-3-O-rutinoside
CH$ NAME rutoside
CH$ NAME Rutinic acid
CH$ NAME Vitamin P
CH$ NAME Quercetin, 3-(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside
CH$ NAME 3,3',4',5,7-Pentahydroxyflavone-3-rhamnoglucoside
CH$ NAME 3,3',4',5,7-pentahydroxyflavone-3-rutinoside
CH$ NAME Bioflavonoid
CH$ NAME Birutan
CH$ NAME Eldrin
CH$ NAME Globulariacitrin
CH$ NAME Globularicitrin
CH$ NAME Ilixathin
CH$ NAME Melin
CH$ NAME Myrticalorin
CH$ NAME Myrticolorin
CH$ NAME Osyritin
CH$ NAME Osyritrin
CH$ NAME Oxyritin
CH$ NAME Paliuroside
CH$ NAME Phytomelin
CH$ NAME Rutabion
CH$ NAME Sophorin
CH$ NAME Tanrutin
CH$ NAME Violaquercitrin
CH$ COMPOUND_CLASS CLASS1 Flavonoid
CH$ COMPOUND_CLASS CLASS2 Flavonol
CH$ COMPOUND_CLASS CLASS3 Quercetin glycoside
CH$ FORMULA C27H30O16
CH$ EXACT_MASS 610.153
CH$ LINK CAS 153-18-4
CH$ LINK KEGG C05625 LinkIcon
CH$ LINK PUBCHEM CID 5280805 LinkIcon
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)O
CH$ INCHI InChI=1/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
CH$ IUPAC 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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 611.49
PK$ NUM_PEAK 14
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
85
2835
30
129
4101
44
146
4197
45
147
15438
167
302
25201
273
303
92056
999
304
9040
98
464
21889
237
465
53302
578
466
12049
130
610
10339
112
611
32035
347
612
14073
152
613
5245
56

RIKEN Center for Sustainable Resource Science : Metabolomics Research Group, LC-MS Branch  |  Website policy  Creative Commons License   |   PRIMe