Kaempferol-3-O-alpha-L-rhamnoside; MS2; Q-Tof; [M+H]+

2008.9.29 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT104600
RECORD_TITLE Kaempferol-3-O-alpha-L-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 Kaempferol-3-O-alpha-L-rhamnoside
CH$ NAME Kaem-3-Rha
CH$ NAME Afzelin
CH$ NAME 5,7-dihydroxy-2-(4-hydroxyphenyl)-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 Kaempferol glycoside
CH$ FORMULA C21H20O10
CH$ EXACT_MASS 432.38
CH$ LINK CAS 482-39-3
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
CH$ IUPAC InChI=1/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,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 433.11346
PK$ NUM_PEAK 28
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
57.036
41.92
5
68.9985
50.82
7
71.0507
1349
189
73.0298
37.13
5
75.0456
39.62
5
83.049
37.57
5
85.0287
1769
248
87.0445
96.7
13
111.0072
55.41
7
115.0387
336.7
47
121.0281
228.8
32
129.0539
638.9
89
133.0264
42.24
5
137.0229
72.7
10
147.0593
115.8
16
153.0173
388
54
157.0648
59.93
8
165.0172
208.2
29
185.0594
48.57
6
213.0533
131.1
18
231.0639
51.96
7
241.0486
68.01
9
258.0519
98.09
13
286.1262
48.34
6
286.9723
43.73
6
287.0511
7123
999
288.0575
223.7
31
433.1135
69.72
9

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