Kaempferol-3,7-O-bis-alpha-L-rhamnoside; MS2; Q-Tof; [M-H]-

2008.9.26 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT204623
RECORD_TITLE Kaempferol-3,7-O-bis-alpha-L-rhamnoside; MS2; Q-Tof; [M-H]-
DATE 2008.9.26
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-3,7-O-bis-alpha-L-rhamnoside
CH$ NAME Kaem-3-Rha-7-Rha
CH$ NAME Kaempferitrin
CH$ NAME 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
CH$ COMPOUND_CLASS CLASS1 Flavonoid
CH$ COMPOUND_CLASS CLASS2 Flavonol
CH$ COMPOUND_CLASS CLASS3 Kaempferol glycoside
CH$ FORMULA C27H30O14
CH$ EXACT_MASS 578.53
CH$ LINK CAS 482-38-2
CH$ SMILES CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
CH$ IUPAC InChI=1/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20-,21-,22+,23+,26-,27-/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 30 V
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE TOF
AC$ ANALYTICAL_CONDITION DATAFORMAT Continuum
AC$ ANALYTICAL_CONDITION SOLVENT CH3CN/H2O
AC$ ANALYTICAL_CONDITION MODE NEGATIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 35.0 V
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 577.15573
PK$ NUM_PEAK 42
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
213.0537
69.7
6
255.0288
205
19
257.0439
93.52
9
283.0232
4784
466
284.03
932.3
90
284.8431
56.98
5
284.9091
62.94
6
284.9637
80.06
7
285.0386
10250
999
285.2231
84.85
8
285.3082
100.1
9
285.4603
158.3
15
285.6591
52.63
5
285.694
52.06
5
285.76
65.82
6
285.8205
62.42
6
285.9038
73.6
7
285.9257
73.73
7
285.9796
78.77
7
286.0443
1277
124
286.1245
67.62
6
286.1729
62.29
6
286.2452
86.04
8
286.294
67.69
6
286.3227
68.58
6
286.4052
74.28
7
286.469
70.16
6
286.5122
58.38
5
286.5308
55.17
5
286.5557
59.5
5
286.5916
66.58
6
286.6242
61.4
5
286.7004
59.96
5
286.7561
56.5
5
286.8047
52.15
5
286.8507
54.25
5
286.9083
58.43
5
286.9506
56.53
5
430.089
3208
312
431.0966
2308
224
432.1007
295
28
577.1557
61.04
5

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