Quercetin-3-Rhamnoside; MS2; Q-Tof; [M+H]+

2008.9.29 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT109350
RECORD_TITLE Quercetin-3-Rhamnoside; MS2; Q-Tof; [M+H]+
DATE 2008.9.29
AUTHORS Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
COPYRIGHT Copyright(C) 2009 Plant Science Center, RIKEN
COMMENTS Build 1 2009/06/24
COMMENTS Acquisition and generation of the data is financially supported in part by CREST/JST.
STRUCTURE_FILE_NAME N/A
CH$ NAME Quercetin-3-Rhamnoside
CH$ NAME Quer-3-Rha
CH$ NAME Quercitrin
CH$ NAME thujin
CH$ NAME Quercetrin
CH$ NAME Quercimelin
CH$ NAME Quercitroside
CH$ NAME quercetin-3-O-rhamnoside
CH$ NAME Quercetin- 3-(6-deoxy-alpha-L-mannopyranoside)
CH$ NAME 3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside
CH$ NAME 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CH$ COMPOUND_CLASS CLASS1 Flavonoid
CH$ COMPOUND_CLASS CLASS2 Flavonol
CH$ COMPOUND_CLASS CLASS3 Quercetin glycoside
CH$ FORMULA C21H20O11
CH$ EXACT_MASS 448.39
CH$ LINK CAS 522-12-3
CH$ SMILES CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
CH$ IUPAC InChI=1/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
AC$ INSTRUMENT Q-Tof Premier, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE LC-Q-TOF/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION SOURCE_TEMPERATURE 120 C
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 Ramp 5-45 V
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE TOF
AC$ ANALYTICAL_CONDITION DATAFORMAT Continuum
AC$ ANALYTICAL_CONDITION SOLVENT CH3CN/H2O
AC$ ANALYTICAL_CONDITION MODE POSITIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 23.0 V
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 449.10838
PK$ NUM_PEAK 16
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
71.0504
605.2
168
85.0284
788.7
219
121.0277
38.41
10
129.0536
291.9
81
137.0225
109.1
30
147.0634
51.76
14
153.0172
155.8
43
165.0169
97.76
27
201.0532
71.06
19
229.048
166.8
46
257.0429
91.6
25
285.0377
41.6
11
287.0525
222
61
303.047
3591
999
304.0508
98.12
27
449.1084
46.32
12

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