Quercetin-3-O-alpha-L-rhamnopyranoside; MS2; Q-Tof; [M-H]-

2008.9.29 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT211680
RECORD_TITLE Quercetin-3-O-alpha-L-rhamnopyranoside; 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-O-alpha-L-rhamnopyranoside
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 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 447.09274
PK$ NUM_PEAK 14
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
151.0042
671.2
171
178.999
323.5
82
227.0368
1043
266
243.0318
629.6
160
255.0316
2051
523
256.0378
223.4
57
271.0269
2397
611
272.0316
217.7
55
284.0353
758.6
193
285.0426
329
83
300.0295
3357
856
301.0376
2686
685
447.0927
3914
999
448.1033
403.9
103

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